SpectrumID #Scan# SpectrumFile LibraryName MQScore TIC_Query RT_Query MZErrorPPM SharedPeaks MassDiff SpecMZ SpecCharge FileScanUniqueID NumberHits Compound_Name Ion_Source Instrument Compound_Source PI Data_Collector Adduct Precursor_MZ ExactMass Charge CAS_Number Pubmed_ID Smiles INCHI INCHI_AUX Library_Class IonMode Organism LibMZ UpdateWorkflowName LibraryQualityString tags molecular_formula InChIKey InChIKey-Planar superclass class subclass npclassifier_superclass npclassifier_class npclassifier_pathway library_usi CCMSLIB00013650692 22191 spectra_filtered.mgf GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.999988 1029900.0 0 7.55144 21 0.00311279 412.215 1 temp/spectra_filtered.mgf22191 1 related spectra of 'sacubitril (Delta Mass:28.03)' LC-ESI Orbitrap Crude Pieter Dorrestein Nina Zhao M+H 412.212 0.0 1 N/A N/A N/A N/A N/A 3 Positive PRIVATE-USER 412.212 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze N/A N/A N/A N/A N/A N/A N/A N/A N/A mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013650692 CCMSLIB00013650668 21901 spectra_filtered.mgf GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.99972 7460700.0 0 0.103225 25 6.10352e-05 591.284 1 temp/spectra_filtered.mgf21901 1 """related spectra of 'darunavir (Delta Mass:43.04)', 'darunavir (Delta Mass:43.04)'""" LC-ESI Orbitrap Crude Pieter Dorrestein Nina Zhao M+H 591.284 0.0 1 N/A N/A N/A N/A N/A 3 Positive PRIVATE-USER 591.284 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze N/A N/A N/A N/A N/A N/A N/A N/A N/A mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013650668 CCMSLIB00013650691 28966 spectra_filtered.mgf GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.99954 2828600.0 0 1.42874 18 0.000518799 363.117 1 temp/spectra_filtered.mgf28966 1 related spectra of 'fenofibrate (Delta Mass:2.00)' LC-ESI Orbitrap Crude Pieter Dorrestein Nina Zhao M+H 363.117 0.0 1 N/A N/A N/A N/A N/A 3 Positive PRIVATE-USER 363.117 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze N/A N/A N/A N/A N/A N/A N/A N/A N/A mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013650691 CCMSLIB00013650724 21337 spectra_filtered.mgf GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.999195 5625400.0 0 0.775059 20 0.000427246 551.244 1 temp/spectra_filtered.mgf21337 1 """related spectra of 'darunavir (Delta Mass:3.00)', 'darunavir (Delta Mass:3.00)'""" LC-ESI Orbitrap Crude Pieter Dorrestein Nina Zhao M+H 551.243 0.0 1 N/A N/A N/A N/A N/A 3 Positive PRIVATE-USER 551.243 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze N/A N/A N/A N/A N/A N/A N/A N/A N/A mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013650724 CCMSLIB00005738304 878 spectra_filtered.mgf GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.998727 12990000.0 0 1.85753 6 0.000289917 156.077 1 temp/spectra_filtered.mgf878 1 Massbank:RP002001 L-Histidine|(2S)-2-azaniumyl-3-(1H-imidazol-5-yl)propanoate ESI qTof Isolated Massbank Massbank M+H 156.077 0.0 1 71-00-1 N/A c1c([nH]cn1)C[C@@H](C(=O)O)N 1S/C6H9N3O2/c7-5(6(10)11)1-4-2-8-3-9-4/h2-3,5H,1,7H2,(H,8,9)(H,10,11)/t5-/m0/s1 N/A 3 Positive MASSBANK 156.077 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C6H9N3O2 HNDVDQJCIGZPNO-YFKPBYRVSA-N HNDVDQJCIGZPNO Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005738304 CCMSLIB00013650728 20168 spectra_filtered.mgf GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.998006 3568400.0 0 1.70148 29 0.00128174 753.307 1 temp/spectra_filtered.mgf20168 1 """related spectra of 'ritonavir (Delta Mass:31.99)', 'ritonavir (Delta Mass:31.99)'""" LC-ESI Orbitrap Crude Pieter Dorrestein Nina Zhao M+H 753.308 0.0 1 N/A N/A N/A N/A N/A 3 Positive PRIVATE-USER 753.308 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze N/A N/A N/A N/A N/A N/A N/A N/A N/A mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013650728 CCMSLIB00013650740 13589 spectra_filtered.mgf GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.997411 1076900.0 0 3.20711 20 0.00125122 390.141 1 temp/spectra_filtered.mgf13589 1 related spectra of 'prochlorperazine (Delta Mass:15.99)' LC-ESI Orbitrap Crude Pieter Dorrestein Nina Zhao M+H 390.14 0.0 1 N/A N/A N/A N/A N/A 3 Positive PRIVATE-USER 390.14 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze N/A N/A N/A N/A N/A N/A N/A N/A N/A mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013650740 CCMSLIB00013650671 10645 spectra_filtered.mgf GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.997182 1964300.0 0 13.3595 20 0.00592041 443.167 1 temp/spectra_filtered.mgf10645 1 related spectra of 'clindamycin (Delta Mass:15.99)' LC-ESI Orbitrap Crude Pieter Dorrestein Nina Zhao M+H 443.161 0.0 1 N/A N/A N/A N/A N/A 3 Positive PRIVATE-USER 443.161 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze N/A N/A N/A N/A N/A N/A N/A N/A N/A mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013650671 CCMSLIB00013650687 17748 spectra_filtered.mgf GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.997129 736300.0 0 6.81963 20 0.003479 510.149 1 temp/spectra_filtered.mgf17748 1 """related spectra of 'glyburide (Delta Mass:15.99)', 'glibenclamide (Delta Mass:15.99)'""" LC-ESI Orbitrap Crude Pieter Dorrestein Nina Zhao M+H 510.146 0.0 1 N/A N/A N/A N/A N/A 3 Positive PRIVATE-USER 510.146 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze N/A N/A N/A N/A N/A N/A N/A N/A N/A mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013650687 CCMSLIB00013639030 18998 spectra_filtered.mgf GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.996655 101120000.0 0 0.0 13 0.0 450.127 1 temp/spectra_filtered.mgf18998 1 Bictegravir LC-ESI Orbitrap Crude Pieter Dorrestein Nina Zhao [M+H]+ 450.127 0.0 1 N/A N/A c1c(cc(c(c1F)CNC(=O)c2cn3c(c(c2=O)O)C(=O)N4[C@H]5CC[C@H](C5)O[C@@H]4C3)F)F """InChI=1S/C21H18F3N3O5/c22-9-3-14(23)12(15(24)4-9)6-25-20(30)13-7-26-8-16-27(10-1-2-11(5-10)32-16)21(31)17(26)19(29)18(13)28/h3-4,7,10-11,16,29H,1-2,5-6,8H2,(H,25,30)/t10-,11+,16+/m0/s1""" N/A 1 Positive PRIVATE-USER 450.127 UPDATE-SINGLE-ANNOTATED-GOLD Gold C21H18F3N3O5 SOLUWJRYJLAZCX-LYOVBCGYSA-N SOLUWJRYJLAZCX Organoheterocyclic compounds Pyridines and derivatives Pyridinecarboxylic acids and derivatives Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013639030 CCMSLIB00010144696 8342 spectra_filtered.mgf GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.99665 146300000.0 0 1.59915 12 0.000427246 267.17 1 temp/spectra_filtered.mgf8342 1 (R)-(+)-Atenolol ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 267.17 266.163 1 N/A N/A CC(C)NC[C@@H](O)COc1ccc(CC(N)=O)cc1 """InChI=1S/C14H22N2O3/c1-10(2)16-8-12(17)9-19-13-5-3-11(4-6-13)7-14(15)18/h3-6,10,12,16-17H,7-9H2,1-2H3,(H2,15,18)/t12-/m1/s1""" METKIMKYRPQLGS-GFCCVEGCSA-N 3 Positive MCE-DRUG 267.17 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C14H22N2O3 METKIMKYRPQLGS-GFCCVEGCSA-N METKIMKYRPQLGS Benzenoids Benzene and substituted derivatives Phenylacetamides Peptide alkaloids Simple amide alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010144696 CCMSLIB00013655211 12250 spectra_filtered.mgf GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.996626 64790000.0 0 0.744287 10 0.000213623 287.017 1 temp/spectra_filtered.mgf12250 1 related spectra of 'Sulfachloropyridazine (Delta Mass:1.993)' LC-ESI Orbitrap Crude Pieter Dorrestein Nina Zhao M+H 287.017 0.0 1 N/A N/A N/A N/A N/A 3 Positive PRIVATE-USER 287.017 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze N/A N/A N/A N/A N/A N/A N/A N/A N/A mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013655211 CCMSLIB00013655212 12288 spectra_filtered.mgf GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.996542 28048000.0 0 2.437 9 0.000701904 288.021 1 temp/spectra_filtered.mgf12288 1 related spectra of 'Sulfachloropyridazine (Delta Mass:2.999)' LC-ESI Orbitrap Crude Pieter Dorrestein Nina Zhao M+H 288.02 0.0 1 N/A N/A N/A N/A N/A 3 Positive PRIVATE-USER 288.02 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze N/A N/A N/A N/A N/A N/A N/A N/A N/A mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013655212 CCMSLIB00013655180 15214 spectra_filtered.mgf GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.996362 12278000.0 0 4.37242 14 0.00137329 314.079 1 temp/spectra_filtered.mgf15214 1 related spectra of 'Spectral Match to Sulfadimethoxine from NIST14 (Delta Mass:2.999)' LC-ESI Orbitrap Crude Pieter Dorrestein Nina Zhao M+H 314.08 0.0 1 N/A N/A N/A N/A N/A 3 Positive PRIVATE-USER 314.08 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze N/A N/A N/A N/A N/A N/A N/A N/A N/A mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013655180 CCMSLIB00013654720 13049 spectra_filtered.mgf GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.994304 123165000.0 0 8.29729 10 0.00311279 375.161 1 temp/spectra_filtered.mgf13049 1 """related spectra of 'Massbank:AU227106 Trazodone|2-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one (Delta Mass:2.999)'""" LC-ESI Orbitrap Crude Pieter Dorrestein Nina Zhao M+H 375.158 0.0 1 N/A N/A N/A N/A N/A 3 Positive PRIVATE-USER 375.158 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze N/A N/A N/A N/A N/A N/A N/A N/A N/A mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013654720 CCMSLIB00005772126 11135 spectra_filtered.mgf GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.992827 15008000.0 0 24.8412 5 0.00588989 237.108 1 temp/spectra_filtered.mgf11135 1 Massbank:AU112002 Carbamazepine|benzo[b][1]benzazepine-11-carboxamide ESI qTof Isolated Massbank Massbank M+H 237.102 0.0 1 298-46-4 N/A c1ccc2c(c1)C=Cc3ccccc3N2C(=O)N 1S/C15H12N2O/c16-15(18)17-13-7-3-1-5-11(13)9-10-12-6-2-4-8-14(12)17/h1-10H,(H2,16,18) N/A 3 Positive MASSBANK 237.102 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C15H12N2O FFGPTBGBLSHEPO-UHFFFAOYSA-N FFGPTBGBLSHEPO Organoheterocyclic compounds Benzazepines Dibenzazepines Anthranilic acid alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005772126 CCMSLIB00013650708 11464 spectra_filtered.mgf GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.992333 1668800.0 0 10.3383 13 0.00732422 708.446 1 temp/spectra_filtered.mgf11464 1 """related spectra of 'clarithromycin (Delta Mass:-40.03)', 'roxithromycin (Delta Mass:-129.08)', 'erythromycin (Delta Mass:-26.02)', 'oleandomycin (Delta Mass:20.03)', 'clarithromycin (Delta Mass:-40.03)', 'roxithromycin (Delta Mass:-129.08)', 'erythromycin (Delta Mass:-26.02)'""" LC-ESI Orbitrap Crude Pieter Dorrestein Nina Zhao M+H 708.453 0.0 1 N/A N/A N/A N/A N/A 3 Positive PRIVATE-USER 708.453 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze N/A N/A N/A N/A N/A N/A N/A N/A N/A mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013650708 CCMSLIB00013650678 18898 spectra_filtered.mgf GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.992077 1722300.0 0 3.55549 23 0.00268555 755.322 1 temp/spectra_filtered.mgf18898 1 """related spectra of 'ritonavir (Delta Mass:34.01)', 'ritonavir (Delta Mass:34.01)'""" LC-ESI Orbitrap Crude Pieter Dorrestein Nina Zhao M+H 755.325 0.0 1 N/A N/A N/A N/A N/A 3 Positive PRIVATE-USER 755.325 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze N/A N/A N/A N/A N/A N/A N/A N/A N/A mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013650678 CCMSLIB00013650669 15224 spectra_filtered.mgf GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.991649 22243000.0 0 1.57267 30 0.00115967 737.385 1 temp/spectra_filtered.mgf15224 1 related spectra of 'atazanavir (Delta Mass:31.99)' LC-ESI Orbitrap Crude Pieter Dorrestein Nina Zhao M+H 737.386 0.0 1 N/A N/A N/A N/A N/A 3 Positive PRIVATE-USER 737.386 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze N/A N/A N/A N/A N/A N/A N/A N/A N/A mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013650669 CCMSLIB00013650725 20568 spectra_filtered.mgf GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.99148 11014400.0 0 1.55294 18 0.000854492 550.243 1 temp/spectra_filtered.mgf20568 1 """related spectra of 'darunavir (Delta Mass:2.00)', 'darunavir (Delta Mass:2.00)'""" LC-ESI Orbitrap Crude Pieter Dorrestein Nina Zhao M+H 550.243 0.0 1 N/A N/A N/A N/A N/A 3 Positive PRIVATE-USER 550.243 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze N/A N/A N/A N/A N/A N/A N/A N/A N/A mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013650725 CCMSLIB00013650703 17798 spectra_filtered.mgf GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.991358 395900.0 0 5.50722 14 0.00192261 349.105 1 temp/spectra_filtered.mgf17798 1 related spectra of 'phenolphthalein (Delta Mass:30.01)' LC-ESI Orbitrap Crude Pieter Dorrestein Nina Zhao M+H 349.107 0.0 1 N/A N/A N/A N/A N/A 3 Positive PRIVATE-USER 349.107 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze N/A N/A N/A N/A N/A N/A N/A N/A N/A mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013650703 CCMSLIB00013650727 11031 spectra_filtered.mgf GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.991331 630000.0 0 26.0026 9 0.00582886 224.17 1 temp/spectra_filtered.mgf11031 1 related spectra of 'alprenolol (Delta Mass:-26.02)' LC-ESI Orbitrap Crude Pieter Dorrestein Nina Zhao M+H 224.164 0.0 1 N/A N/A N/A N/A N/A 3 Positive PRIVATE-USER 224.164 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze N/A N/A N/A N/A N/A N/A N/A N/A N/A mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013650727 CCMSLIB00005885033 3360 spectra_filtered.mgf GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.99126 19250000.0 0 1.19435 6 0.000198364 166.086 1 temp/spectra_filtered.mgf3360 1 Phenylalanine - 40.00 eV ESI Orbitrap Isolated Madeleine Ernst Anna Abrahamsson M+H 166.086 0.0 1 63-91-2 N/A N[C@@H](CC1=CC=CC=C1)C(O)=O InChI=1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12)/t8-/m0/s1 N/A 1 Positive GNPS-LIBRARY 166.086 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H11NO2 COLNVLDHVKWLRT-QMMMGPOBSA-N COLNVLDHVKWLRT Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005885033 CCMSLIB00003135401 16529 spectra_filtered.mgf GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.990476 15950000.0 0 2.19489 13 0.000579834 264.175 1 temp/spectra_filtered.mgf16529 1 Spectral Match to Nortriptyline from NIST14 ESI qTof Isolated Data from Joshua Wollam Data deposited by fevargas M+H 264.174 263.167 1 72695 N/A CNCCC=C1C2=CC=CC=C2CCC3=CC=CC=C31 InChI=1S/C19H21N/c1-20-14-6-11-19-17-9-4-2-7-15(17)12-13-16-8-3-5-10-18(16)19/h2-5,7-11,20H,6,12-14H2,1H3 N/A 3 Positive GNPS-NIST14-MATCHES 264.174 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C19H21N PHVGLTMQBUFIQQ-UHFFFAOYSA-N PHVGLTMQBUFIQQ N/A N/A N/A Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135401 CCMSLIB00010139511 10121 spectra_filtered.mgf GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.989626 35890000.0 0 29.358 13 0.00787354 268.199 1 temp/spectra_filtered.mgf10121 1 metoprolol ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 268.191 267.183 1 N/A N/A COCCc1ccc(OCC(O)CNC(C)C)cc1 """InChI=1S/C15H25NO3/c1-12(2)16-10-14(17)11-19-15-6-4-13(5-7-15)8-9-18-3/h4-7,12,14,16-17H,8-11H2,1-3H3""" IUBSYMUCCVWXPE-UHFFFAOYSA-N 3 Positive MCE-DRUG 268.191 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C15H25NO3 IUBSYMUCCVWXPE-UHFFFAOYSA-N IUBSYMUCCVWXPE Benzenoids Phenols Tyrosols and derivatives Pseudoalkaloids Phenylalanine-derived alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010139511 CCMSLIB00005464858 22223 spectra_filtered.mgf GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.98866 1617600.0 0 4.23239 5 0.00341797 807.572 1 temp/spectra_filtered.mgf22223 1 """(R)-4-((3S,5S,7S,8R,9S,10S,13R,14S,17R)-3,7-dihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoic acid""" ESI qTof crude Dorrestein Emily Gentry 2M+Na 807.575 392.293 1 C[C@@H]([C@H]1CC[C@]2([H])[C@]1(C)CC[C@@]3([H])[C@@]2([H])[C@@H](O)C[C@@]4([H])[C@]3(C)CC[C@H](O)C4)CCC(O)=O """InChI=1S/C24H40O4/c1-14(4-7-21(27)28)17-5-6-18-22-19(9-11-24(17,18)3)23(2)10-8-16(25)12-15(23)13-20(22)26/h14-20,22,25-26H,4-13H2,1-3H3,(H,27,28)/t14-,15+,16+,17-,18+,19+,20+,22+,23+,24-/m1/s1""" N/A 1 Positive BILELIB19 807.575 UPDATE-SINGLE-ANNOTATED-GOLD Gold C24H40O4 RUDATBOHQWOJDD-DNMBCGTGSA-N RUDATBOHQWOJDD Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464858 CCMSLIB00013650739 19386 spectra_filtered.mgf GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.988513 62703000.0 0 0.630573 40 0.000488281 774.346 1 temp/spectra_filtered.mgf19386 1 related spectra of 'cobicistat (Delta Mass:-2.02)' LC-ESI Orbitrap Crude Pieter Dorrestein Nina Zhao M+H 774.345 0.0 1 N/A N/A N/A N/A N/A 3 Positive PRIVATE-USER 774.345 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze N/A N/A N/A N/A N/A N/A N/A N/A N/A mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013650739 CCMSLIB00005884240 374 spectra_filtered.mgf GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.988241 313020000.0 0 1.49646 5 0.000396729 265.112 1 temp/spectra_filtered.mgf374 1 THIAMINE - 30.00 eV ESI Orbitrap Isolated Madeleine Ernst Anna Abrahamsson M+ 265.112 0.0 1 67-03-8 N/A CC1=C(CCO)SC=[N+]1CC1=C(N)N=C(C)N=C1 InChI=1S/C12H17N4OS/c1-8-11(3-4-17)18-7-16(8)6-10-5-14-9(2)15-12(10)13/h5,7,17H,3-4,6H2,1-2H3,(H2,13,14,15)/q+1 N/A 1 Positive GNPS-LIBRARY 265.112 UPDATE-SINGLE-ANNOTATED-GOLD Gold N/A JZRWCGZRTZMZEH-UHFFFAOYSA-N JZRWCGZRTZMZEH Organoheterocyclic compounds Diazines Pyrimidines and pyrimidine derivatives N/A N/A N/A mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005884240 CCMSLIB00004722182 8337 spectra_filtered.mgf GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.988183 51950000.0 0 4.6754 5 0.000701904 150.128 1 temp/spectra_filtered.mgf8337 1 Methamphetamine LC-ESI qTof Lysate Manuel Sergi M+H 150.127 149.12 1 CC(CC1=CC=CC=C1)NC InChI=1S/C10H15N/c1-9(11-2)8-10-6-4-3-5-7-10/h3-7,9,11H,8H2,1-2H3 3 Positive GNPS-LIBRARY 150.127 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H15N MYWUZJCMWCOHBA-UHFFFAOYSA-N MYWUZJCMWCOHBA Benzenoids Benzene and substituted derivatives Phenethylamines Pseudoalkaloids Phenylalanine-derived alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00004722182 CCMSLIB00013646161 11617 spectra_filtered.mgf GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.988127 5230000.0 0 7.15101 12 0.00274658 384.08 1 temp/spectra_filtered.mgf11617 1 related spectra of 'pantoprazole (Delta Mass:18.01)' LC-ESI Orbitrap Crude Pieter Dorrestein Nina Zhao M+H 384.083 0.0 1 N/A N/A N/A N/A N/A 3 Positive PRIVATE-USER 384.083 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze N/A N/A N/A N/A N/A N/A N/A N/A N/A mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013646161 CCMSLIB00003136953 776 spectra_filtered.mgf GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.987324 48680000.0 0 0.52327 7 0.000106812 204.123 1 temp/spectra_filtered.mgf776 1 Spectral Match to Acetyl-DL-carnitine from NIST14 ESI qTof Isolated Data from Kevin Bush Data deposited by fevargas M+H 204.123 203.116 1 14992622 N/A CC(=O)OC(CC(=O)[O-])C[N+](C)(C)C InChI=1S/C9H17NO4/c1-7(11)14-8(5-9(12)13)6-10(2,3)4/h8H,5-6H2,1-4H3 N/A 3 Positive GNPS-NIST14-MATCHES 204.123 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze N/A RDHQFKQIGNGIED-UHFFFAOYSA-N RDHQFKQIGNGIED Lipids and lipid-like molecules Fatty Acyls Fatty acid esters N/A N/A N/A mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003136953 CCMSLIB00013654576 13762 spectra_filtered.mgf GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.987105 4623500.0 0 1.54897 11 0.000701904 453.145 1 temp/spectra_filtered.mgf13762 1 related spectra of 'Losartan carboxylic acid [EXP3174] (Delta Mass:15.995)' LC-ESI Orbitrap Crude Pieter Dorrestein Nina Zhao M+H 453.144 0.0 1 N/A N/A N/A N/A N/A 3 Positive PRIVATE-USER 453.144 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze N/A N/A N/A N/A N/A N/A N/A N/A N/A mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013654576 CCMSLIB00003134726 16945 spectra_filtered.mgf GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.987051 48240000.0 0 0.658203 13 0.000183105 278.19 1 temp/spectra_filtered.mgf16945 1 Spectral Match to Amitriptyline from NIST14 ESI QQQ Isolated Data from Joshua Wollam Data deposited by fevargas M+H 278.19 277.183 1 50486 N/A CN(C)CCC=C1C2=CC=CC=C2CCC3=CC=CC=C31 InChI=1S/C20H23N/c1-21(2)15-7-12-20-18-10-5-3-8-16(18)13-14-17-9-4-6-11-19(17)20/h3-6,8-12H,7,13-15H2,1-2H3 N/A 3 Positive GNPS-NIST14-MATCHES 278.19 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C20H23N KRMDCWKBEZIMAB-UHFFFAOYSA-N KRMDCWKBEZIMAB N/A N/A N/A mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003134726 CCMSLIB00013650719 11490 spectra_filtered.mgf GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.986319 1894000.0 0 2.11029 13 0.000671387 318.15 1 temp/spectra_filtered.mgf11490 1 """related spectra of 'paroxetine (Delta Mass:-12.00)', 'paroxetine (Delta Mass:-12.00)'""" LC-ESI Orbitrap Crude Pieter Dorrestein Nina Zhao M+H 318.15 0.0 1 N/A N/A N/A N/A N/A 3 Positive PRIVATE-USER 318.15 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze N/A N/A N/A N/A N/A N/A N/A N/A N/A mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013650719 CCMSLIB00003138499 9607 spectra_filtered.mgf GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.986154 456600.0 0 2.2586 7 0.000305176 135.117 1 temp/spectra_filtered.mgf9607 1 Adamantylidene ESI qTof Isolated Data from Joshua Wollam Data deposited by fevargas M+H 135.117 134.11 1 768945 N/A C1C2CC3CC1CC(C2)[C]3 InChI=1S/C10H14/c1-7-2-9-4-8(1)5-10(3-7)6-9/h7-10H,1-5H2 N/A 3 Positive GNPS-NIST14-MATCHES 135.117 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H14 DCBMHXCACVDWJZ-UHFFFAOYSA-N DCBMHXCACVDWJZ N/A N/A N/A Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003138499 CCMSLIB00013650702 21956 spectra_filtered.mgf GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.985691 3314800.0 0 0.0729774 15 3.05176e-05 418.179 1 temp/spectra_filtered.mgf21956 1 related spectra of 'amprenavir (Delta Mass:-88.05)' LC-ESI Orbitrap Crude Pieter Dorrestein Nina Zhao M+H 418.179 0.0 1 N/A N/A N/A N/A N/A 3 Positive PRIVATE-USER 418.179 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze N/A N/A N/A N/A N/A N/A N/A N/A N/A mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013650702 CCMSLIB00013650683 11273 spectra_filtered.mgf GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.985455 703000.0 0 4.62832 23 0.00186157 402.212 1 temp/spectra_filtered.mgf11273 1 """related spectra of 'cilostazol (Delta Mass:31.99)', 'cilostazol (Delta Mass:31.99)'""" LC-ESI Orbitrap Crude Pieter Dorrestein Nina Zhao M+H 402.214 0.0 1 N/A N/A N/A N/A N/A 3 Positive PRIVATE-USER 402.214 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze N/A N/A N/A N/A N/A N/A N/A N/A N/A mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013650683 CCMSLIB00005774496 16733 spectra_filtered.mgf GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.98539 53420000.0 0 1.01944 5 0.000396729 389.163 1 temp/spectra_filtered.mgf16733 1 Massbank:AU212403 Cetirizine|Levocetirizine|2-[2-[4-[(R)-(4-chlorophenyl)-phenylmethyl]piperazin-1-ium-1-yl]ethoxy]acetate ESI qTof Isolated Massbank Massbank M+H 389.163 0.0 1 130018-77-8 N/A N1([C@@H](c2ccc(Cl)cc2)c2ccccc2)CCN(CCOCC(O)=O)CC1 1S/C21H25ClN2O3/c22-19-8-6-18(7-9-19)21(17-4-2-1-3-5-17)24-12-10-23(11-13-24)14-15-27-16-20(25)26/h1-9,21H,10-16H2,(H,25,26)/t21-/m1/s1 N/A 3 Positive MASSBANK 389.163 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C21H25ClN2O3 ZKLPARSLTMPFCP-OAQYLSRUSA-N ZKLPARSLTMPFCP Benzenoids Benzene and substituted derivatives Diphenylmethanes Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005774496 CCMSLIB00005776061 13086 spectra_filtered.mgf GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.984644 18560000.0 0 2.13204 6 0.000793457 372.158 1 temp/spectra_filtered.mgf13086 1 Massbank:AU227103 Trazodone|2-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one ESI qTof Isolated Massbank Massbank M+H 372.159 0.0 1 25332-39-2 N/A c1ccn2c(c1)nn(c2=O)CCCN3CCN(CC3)c4cccc(c4)Cl 1S/C19H22ClN5O/c20-16-5-3-6-17(15-16)23-13-11-22(12-14-23)8-4-10-25-19(26)24-9-2-1-7-18(24)21-25/h1-3,5-7,9,15H,4,8,10-14H2 N/A 3 Positive MASSBANK 372.159 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C19H22ClN5O PHLBKPHSAVXXEF-UHFFFAOYSA-N PHLBKPHSAVXXEF Organoheterocyclic compounds Diazinanes Piperazines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005776061 CCMSLIB00005733719 12051 spectra_filtered.mgf GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.984128 56800000.0 0 9.31438 7 0.00332642 357.124 1 temp/spectra_filtered.mgf12051 1 Massbank:EQ328602 Pioglitazone|5-[[4-[2-(5-ethylpyridin-2-yl)ethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione ESI Hybrid FT Isolated Massbank Massbank M+H 357.127 0.0 1 111025-46-8 N/A CCC1=CN=C(C=C1)CCOC2=CC=C(C=C2)CC3C(=O)NC(=O)S3 1S/C19H20N2O3S/c1-2-13-3-6-15(20-12-13)9-10-24-16-7-4-14(5-8-16)11-17-18(22)21-19(23)25-17/h3-8,12,17H,2,9-11H2,1H3,(H,21,22,23) N/A 3 Positive MASSBANK 357.127 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C19H20N2O3S HYAFETHFCAUJAY-UHFFFAOYSA-N HYAFETHFCAUJAY N/A N/A N/A Alkaloids|Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005733719 CCMSLIB00005775898 17978 spectra_filtered.mgf GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.983827 12037000.0 0 0.0 8 0.0 292.206 1 temp/spectra_filtered.mgf17978 1 Massbank:AU271206 Terbinafine|(E)-N,6,6-trimethyl-N-(naphthalen-1-ylmethyl)hept-2-en-4-yn-1-amine ESI qTof Isolated Massbank Massbank M+H 292.206 0.0 1 91161-71-6 N/A CN(C\C=C\C#CC(C)(C)C)CC1=CC=CC2=CC=CC=C12 1S/C21H25N/c1-21(2,3)15-8-5-9-16-22(4)17-19-13-10-12-18-11-6-7-14-20(18)19/h5-7,9-14H,16-17H2,1-4H3/b9-5+ N/A 3 Positive MASSBANK 292.206 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze N/A DOMXUEMWDBAQBQ-WEVVVXLNSA-N DOMXUEMWDBAQBQ N/A N/A N/A N/A N/A N/A mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005775898 CCMSLIB00013655431 13403 spectra_filtered.mgf GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.98291 145470000.0 0 0.459887 14 0.000183105 398.153 1 temp/spectra_filtered.mgf13403 1 related spectra of 'quetiapine (Delta Mass:13.98)' LC-ESI Orbitrap Crude Pieter Dorrestein Nina Zhao M+H 398.153 0.0 1 N/A N/A N/A N/A N/A 3 Positive PRIVATE-USER 398.153 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze N/A N/A N/A N/A N/A N/A N/A N/A N/A mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013655431 CCMSLIB00005884025 8709 spectra_filtered.mgf GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.982701 1677000.0 0 3.59789 6 0.000701904 195.087 1 temp/spectra_filtered.mgf8709 1 CAFFEINE - 40.0 eV ESI Orbitrap Isolated Madeleine Ernst Anna Abrahamsson M+H 195.088 0.0 1 58-08-2 N/A CN1C=NC2=C1C(=O)N(C)C(=O)N2C InChI=1S/C8H10N4O2/c1-10-4-9-6-5(10)7(13)12(3)8(14)11(6)2/h4H,1-3H3 N/A 1 Positive GNPS-LIBRARY 195.088 UPDATE-SINGLE-ANNOTATED-GOLD Gold C8H10N4O2 RYYVLZVUVIJVGH-UHFFFAOYSA-N RYYVLZVUVIJVGH Organoheterocyclic compounds Imidazopyrimidines Purines and purine derivatives Pseudoalkaloids Purine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005884025 CCMSLIB00013654920 18571 spectra_filtered.mgf GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.982271 106200.0 0 3.16008 5 0.00213623 676.008 1 temp/spectra_filtered.mgf18571 1 """related spectra of 'Massbank:LU037802 Amiodarone|(2-butyl-1-benzofuran-3-yl)-[4-[2-(diethylamino)ethoxy]-3,5-diiodophenyl]methanone (Delta Mass:29.974)'""" LC-ESI Orbitrap Crude Pieter Dorrestein Nina Zhao M+H 676.006 0.0 1 N/A N/A N/A N/A N/A 3 Positive PRIVATE-USER 676.006 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze N/A N/A N/A N/A N/A N/A N/A N/A N/A mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013654920 CCMSLIB00013650672 17551 spectra_filtered.mgf GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.981894 485100.0 0 4.24856 10 0.00152588 359.15 1 temp/spectra_filtered.mgf17551 1 related spectra of 'cetirizine (Delta Mass:-30.01)' LC-ESI Orbitrap Crude Pieter Dorrestein Nina Zhao M+H 359.152 0.0 1 N/A N/A N/A N/A N/A 3 Positive PRIVATE-USER 359.152 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze N/A N/A N/A N/A N/A N/A N/A N/A N/A mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013650672 CCMSLIB00003136942 8646 spectra_filtered.mgf GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.981717 471500.0 0 0.314521 7 9.15527e-05 291.086 1 temp/spectra_filtered.mgf8646 1 Spectral Match to (-)-Epicatechin from NIST14 ESI Q-TOF Isolated Data from System Wide MS course Data deposited by daniel M+H 291.086 0.0 1 490460 N/A N/A N/A N/A 3 Positive GNPS-NIST14-MATCHES 291.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze N/A N/A N/A N/A N/A N/A N/A N/A N/A mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003136942 CCMSLIB00013650698 22328 spectra_filtered.mgf GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.98157 11870000.0 0 5.8619 19 0.0032959 562.261 1 temp/spectra_filtered.mgf22328 1 """related spectra of 'darunavir (Delta Mass:14.02)', 'darunavir (Delta Mass:14.02)'""" LC-ESI Orbitrap Crude Pieter Dorrestein Nina Zhao M+H 562.258 0.0 1 N/A N/A N/A N/A N/A 3 Positive PRIVATE-USER 562.258 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze N/A N/A N/A N/A N/A N/A N/A N/A N/A mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013650698 CCMSLIB00004691702 22507 spectra_filtered.mgf GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.9814 98710000.0 0 1.49312 11 0.000427246 286.144 1 temp/spectra_filtered.mgf22507 1 PIPERINE N/A ESI-QFT isolated MoNA MoNA:VF-NPL-QEHF000639 [M+H]+ 286.144 0.0 1 N/A N/A O=C(/C=C/C=C/c1ccc2c(c1)OCO2)N1CCCCC1 InChI=1S/C17H19NO3/c19-17(18-10-4-1-5-11-18)7-3-2-6-14-8-9-15-16(12-14)21-13-20-15/h2-3,6-9,12H,1,4-5,10-11,13H2/b6-2+,7-3+ N/A 3 positive MONA 286.144 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C17H19NO3 MXXWOMGUGJBKIW-YPCIICBESA-N MXXWOMGUGJBKIW N/A N/A N/A Lysine alkaloids Piperidine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00004691702 CCMSLIB00013654721 9608 spectra_filtered.mgf GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.981283 95490000.0 0 0.235867 9 9.15527e-05 388.154 1 temp/spectra_filtered.mgf9608 1 """related spectra of 'Massbank:AU227106 Trazodone|2-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one (Delta Mass:15.995)'""" LC-ESI Orbitrap Crude Pieter Dorrestein Nina Zhao M+H 388.154 0.0 1 N/A N/A N/A N/A N/A 3 Positive PRIVATE-USER 388.154 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze N/A N/A N/A N/A N/A N/A N/A N/A N/A mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013654721 CCMSLIB00005776039 17554 spectra_filtered.mgf GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.981245 58080000.0 0 0.69793 11 0.000213623 306.081 1 temp/spectra_filtered.mgf17554 1 Massbank:AU150006 Sertraline|(1S,4S)-4-(3,4-dichlorophenyl)-N-methyl-1,2,3,4-tetrahydronaphthalen-1-amine ESI qTof Isolated Massbank Massbank M+H 306.081 0.0 1 79559-97-0 N/A CN[C@H]1CC[C@@H](C2=CC=C(Cl)C(Cl)=C2)C2=CC=CC=C12 1S/C17H17Cl2N/c1-20-17-9-7-12(13-4-2-3-5-14(13)17)11-6-8-15(18)16(19)10-11/h2-6,8,10,12,17,20H,7,9H2,1H3/t12-,17-/m0/s1 N/A 3 Positive MASSBANK 306.081 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C17H17Cl2N VGKDLMBJGBXTGI-SJCJKPOMSA-N VGKDLMBJGBXTGI Benzenoids Tetralins Tametralines Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005776039 CCMSLIB00003137885 6996 spectra_filtered.mgf GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.980867 104790000.0 0 0.266716 7 9.15527e-05 343.259 1 temp/spectra_filtered.mgf6996 1 Spectral Match to Gabapentin from NIST14 ESI qTof Isolated Data from P. Dorrestein R. Knight Data deposited by aaksenov 2M+H 343.259 171.126 1 60142963 N/A C1CCC(CC1)(CC(=O)O)CN InChI=1S/C9H17NO2/c10-7-9(6-8(11)12)4-2-1-3-5-9/h1-7,10H2,(H,11,12) N/A 3 Positive GNPS-NIST14-MATCHES 343.259 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H17NO2 UGJMXCAKCUNAIE-UHFFFAOYSA-N UGJMXCAKCUNAIE Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137885 CCMSLIB00010131150 17592 spectra_filtered.mgf GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.980547 17706000.0 0 2.30008 12 0.000823975 358.238 1 temp/spectra_filtered.mgf17592 1 oxybutynin ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 358.238 357.23 1 N/A N/A CCN(CC)CC#CCOC(=O)C(O)(c1ccccc1)C1CCCCC1 """InChI=1S/C22H31NO3/c1-3-23(4-2)17-11-12-18-26-21(24)22(25,19-13-7-5-8-14-19)20-15-9-6-10-16-20/h5,7-8,13-14,20,25H,3-4,6,9-10,15-18H2,1-2H3""" XIQVNETUBQGFHX-UHFFFAOYSA-N 3 Positive MCE-DRUG 358.238 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C6H15N XIQVNETUBQGFHX-UHFFFAOYSA-N XIQVNETUBQGFHX N/A N/A N/A Fatty acyls Hydrocarbons Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010131150 CCMSLIB00004693614 26279 spectra_filtered.mgf GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.979791 4645000.0 0 1.42858 7 0.000610352 427.246 1 temp/spectra_filtered.mgf26279 1 Lovastatin N/A ESI-QFT isolated MoNA MoNA:VF-NPL-QEHF002551 [M+Na]+ 427.245 0.0 1 N/A N/A CC[C@H](C)C(=O)O[C@H]1C[C@@H](C)C=C2C=C[C@H](C)[C@H](CC[C@@H]3C[C@@H](O)CC(=O)O3)[C@H]21 InChI=1S/C24H36O5/c1-5-15(3)24(27)29-21-11-14(2)10-17-7-6-16(4)20(23(17)21)9-8-19-12-18(25)13-22(26)28-19/h6-7,10,14-16,18-21,23,25H,5,8-9,11-13H2,1-4H3/t14-,15-,16-,18+,19+,20-,21-,23-/m0/s1 N/A 3 positive MONA 427.245 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C24H36O5 PCZOHLXUXFIOCF-BXMDZJJMSA-N PCZOHLXUXFIOCF Organoheterocyclic compounds Lactones Delta valerolactones Cyclic polyketides Monacolins and Monacolin derivatives Polyketides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00004693614 CCMSLIB00005772920 28986 spectra_filtered.mgf GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.979707 7248000.0 0 0.591557 10 0.000213623 361.12 1 temp/spectra_filtered.mgf28986 1 Massbank:AU271006 Fenofibrate|propan-2-yl 2-[4-(4-chlorobenzoyl)phenoxy]-2-methylpropanoate ESI qTof Isolated Massbank Massbank M+H 361.12 0.0 1 49562-28-9 N/A CC(C)OC(=O)C(C)(C)OC1=CC=C(C=C1)C(=O)C1=CC=C(Cl)C=C1 1S/C20H21ClO4/c1-13(2)24-19(23)20(3,4)25-17-11-7-15(8-12-17)18(22)14-5-9-16(21)10-6-14/h5-13H,1-4H3 N/A 3 Positive MASSBANK 361.12 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C20H21ClO4 YMTINGFKWWXKFG-UHFFFAOYSA-N YMTINGFKWWXKFG Benzenoids Benzene and substituted derivatives Benzophenones Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005772920 CCMSLIB00013655158 17555 spectra_filtered.mgf GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.979703 3375400.0 0 4.47358 10 0.00170898 382.015 1 temp/spectra_filtered.mgf17555 1 related spectra of 'Spectral Match to Meloxicam from NIST14 (Delta Mass:29.974)' LC-ESI Orbitrap Crude Pieter Dorrestein Nina Zhao M+H 382.017 0.0 1 N/A N/A N/A N/A N/A 3 Positive PRIVATE-USER 382.017 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze N/A N/A N/A N/A N/A N/A N/A N/A N/A mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013655158 CCMSLIB00005775079 6952 spectra_filtered.mgf GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.979428 54130000.0 0 33.2618 2 0.00569153 171.119 1 temp/spectra_filtered.mgf6952 1 Massbank:AU160504 Levetiracetam|LEVITIRACETAM|(2R)-2-(2-oxopyrrolidin-1-yl)butanamide ESI qTof Isolated Massbank Massbank M+H 171.113 0.0 1 102767-28-2 N/A CC[C@H](C(=O)N)N1CCCC1=O 1S/C8H14N2O2/c1-2-6(8(9)12)10-5-3-4-7(10)11/h6H,2-5H2,1H3,(H2,9,12)/t6-/m1/s1 N/A 3 Positive MASSBANK 171.113 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C8H14N2O2 HPHUVLMMVZITSG-ZCFIWIBFSA-N HPHUVLMMVZITSG Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Ornithine alkaloids Pyrrolidine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005775079 CCMSLIB00003740011 889 spectra_filtered.mgf GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.979156 2450000.0 0 3.96469 6 0.000701904 177.04 1 temp/spectra_filtered.mgf889 1 l-ascorbic acid LC-ESI Orbitrap Commercial Tie-Jun Ling Jing-Jing Wang M+H 177.039 177.039 1 C(C(C1C(=C(C(=O)O1)O)O)O)O InChI=1S/C6H8O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h2,5,7-10H,1H2 3 Positive GNPS-LIBRARY 177.039 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C6H8O6 CIWBSHSKHKDKBQ-UHFFFAOYSA-N CIWBSHSKHKDKBQ Organoheterocyclic compounds Dihydrofurans Furanones Polyketides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003740011 CCMSLIB00005773092 13957 spectra_filtered.mgf GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.978969 275700000.0 0 2.3826 4 0.000610352 256.169 1 temp/spectra_filtered.mgf13957 1 Massbank:AU267102 Diphenhydramine|2-benzhydryloxy-N,N-dimethylethanamine ESI qTof Isolated Massbank Massbank M+H 256.17 0.0 1 58-73-1 N/A CN(C)CCOC(C1=CC=CC=C1)C1=CC=CC=C1 1S/C17H21NO/c1-18(2)13-14-19-17(15-9-5-3-6-10-15)16-11-7-4-8-12-16/h3-12,17H,13-14H2,1-2H3 N/A 3 Positive MASSBANK 256.17 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C17H21NO ZZVUWRFHKOJYTH-UHFFFAOYSA-N ZZVUWRFHKOJYTH Benzenoids Benzene and substituted derivatives Diphenylmethanes Pseudoalkaloids Phenylalanine-derived alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005773092 CCMSLIB00013653959 18176 spectra_filtered.mgf GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.978853 65490000.0 0 0.143218 17 6.10352e-05 426.168 1 temp/spectra_filtered.mgf18176 1 """related spectra of 'losartan (Delta Mass:3.00)', 'losartan (Delta Mass:3.00)'""" LC-ESI Orbitrap Crude Pieter Dorrestein Nina Zhao M+H 426.169 0.0 1 N/A N/A N/A N/A N/A 3 Positive PRIVATE-USER 426.169 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze N/A N/A N/A N/A N/A N/A N/A N/A N/A mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013653959 CCMSLIB00013650702 15976 spectra_filtered.mgf GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.978371 2830000.0 0 3.28398 16 0.00137329 418.18 1 temp/spectra_filtered.mgf15976 1 related spectra of 'amprenavir (Delta Mass:-88.05)' LC-ESI Orbitrap Crude Pieter Dorrestein Nina Zhao M+H 418.179 0.0 1 N/A N/A N/A N/A N/A 3 Positive PRIVATE-USER 418.179 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze N/A N/A N/A N/A N/A N/A N/A N/A N/A mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013650702 CCMSLIB00006680029 6650 spectra_filtered.mgf GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.977746 17293000.0 0 28.5664 10 0.00900269 315.158 1 temp/spectra_filtered.mgf6650 1 RANITIDINE ESI Orbitrap isolated MoNA MoNA:MoNA037602 M+H 315.149 0.0 1 N/A N/A CN/C(=C\N(=O)=O)/NCCSCC1=CC=C(CN(C)C)O1 """InChI=1S/C13H22N4O3S/c1-14-13(9-17(18)19)15-6-7-21-10-12-5-4-11(20-12)8-16(2)3/h4-5,9,14-15H,6-8,10H2,1-3H3/b13-9+""" N/A 3 positive MONA 315.149 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C13H22N4O3S VMXUWOKSQNHOCA-UKTHLTGXSA-N VMXUWOKSQNHOCA Organic nitrogen compounds Organonitrogen compounds Amines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006680029 CCMSLIB00013649284 20330 spectra_filtered.mgf GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.977627 9095000.0 0 23.0583 17 0.00964355 418.215 1 temp/spectra_filtered.mgf20330 1 related spectra of 'valsartan (Delta Mass:-18.01)' LC-ESI Orbitrap Crude Pieter Dorrestein Nina Zhao M+H 418.224 0.0 1 N/A N/A N/A N/A N/A 3 Positive PRIVATE-USER 418.224 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze N/A N/A N/A N/A N/A N/A N/A N/A N/A mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013649284 CCMSLIB00013655056 8657 spectra_filtered.mgf GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.976897 47872000.0 0 12.2782 14 0.00491333 400.173 1 temp/spectra_filtered.mgf8657 1 related spectra of 'QUETIAPINE HEMIFUMARATE (Delta Mass:15.995)' LC-ESI Orbitrap Crude Pieter Dorrestein Nina Zhao M+H 400.168 0.0 1 N/A N/A N/A N/A N/A 3 Positive PRIVATE-USER 400.168 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze N/A N/A N/A N/A N/A N/A N/A N/A N/A mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013655056 CCMSLIB00013650725 17679 spectra_filtered.mgf GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.97666 3955900.0 0 0.998317 17 0.000549316 550.242 1 temp/spectra_filtered.mgf17679 1 """related spectra of 'darunavir (Delta Mass:2.00)', 'darunavir (Delta Mass:2.00)'""" LC-ESI Orbitrap Crude Pieter Dorrestein Nina Zhao M+H 550.243 0.0 1 N/A N/A N/A N/A N/A 3 Positive PRIVATE-USER 550.243 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze N/A N/A N/A N/A N/A N/A N/A N/A N/A mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013650725 CCMSLIB00006679779 2216 spectra_filtered.mgf GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.976376 14285000.0 0 0.0 6 0.0 268.104 1 temp/spectra_filtered.mgf2216 1 ADENOSINE ESI Orbitrap isolated MoNA MoNA:MoNA038592 M+H 268.104 0.0 1 N/A N/A C([C@@H]1[C@H]([C@H]([C@H](N2C=NC3=C2N=CN=C3N)O1)O)O)O """InChI=1S/C10H13N5O4/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(18)6(17)4(1-16)19-10/h2-4,6-7,10,16-18H,1H2,(H2,11,12,13)/t4-,6-,7-,10-/m1/s1""" N/A 3 positive MONA 268.104 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H13N5O4 OIRDTQYFTABQOQ-KQYNXXCUSA-N OIRDTQYFTABQOQ N/A N/A N/A Nucleosides Purine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006679779 CCMSLIB00005763929 23488 spectra_filtered.mgf GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.975978 746900.0 0 9.73114 7 0.00628662 646.025 1 temp/spectra_filtered.mgf23488 1 Massbank:LU037802 Amiodarone|(2-butyl-1-benzofuran-3-yl)-[4-[2-(diethylamino)ethoxy]-3,5-diiodophenyl]methanone ESI Hybrid FT Isolated Massbank Massbank M+H 646.031 0.0 1 1951-25-3 N/A CCCCC1=C(C(=O)C2=CC(I)=C(OCCN(CC)CC)C(I)=C2)C2=CC=CC=C2O1 1S/C25H29I2NO3/c1-4-7-11-22-23(18-10-8-9-12-21(18)31-22)24(29)17-15-19(26)25(20(27)16-17)30-14-13-28(5-2)6-3/h8-10,12,15-16H,4-7,11,13-14H2,1-3H3 N/A 3 Positive MASSBANK 646.031 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C25H29I2NO3 IYIKLHRQXLHMJQ-UHFFFAOYSA-N IYIKLHRQXLHMJQ Organic oxygen compounds Organooxygen compounds Carbonyl compounds mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005763929 CCMSLIB00000004478 4246 spectra_filtered.mgf GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.975759 45483000.0 0 4.79815 3 0.00119019 248.05 1 temp/spectra_filtered.mgf4246 1 Emtricitabine LC-ESI qTof Isolated Sirenas Ed Esquenazi M+H 248.051 247.043 1 N/A N/A C1[C@H](O[C@H](S1)CO)N2C=C(C(=NC2=O)N)F InChI=1S/C8H10FN3O3S/c9-4-1-12(8(14)11-7(4)10)5-3-16-6(2-13)15-5/h1,5-6,13H,2-3H2,(H2,10,11,14)/t5-,6+/m0/s1 N/A 3 Positive GNPS-SELLECKCHEM-FDA-PART1 248.051 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C8H10FN3O3S XQSPYNMVSIKCOC-NTSWFWBYSA-N XQSPYNMVSIKCOC Nucleosides, nucleotides, and analogues Nucleoside and nucleotide analogues 3'-thia pyrimidine nucleosides Nucleosides Pyrimidine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000004478 CCMSLIB00003139073 17707 spectra_filtered.mgf GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.975638 6545000.0 0 9.62027 24 0.00448608 466.32 1 temp/spectra_filtered.mgf17707 1 Spectral Match to Glycocholic acid from NIST14 ESI qTof Isolated Data from Joshua Wollam Data deposited by fevargas M+H 466.316 465.309 1 475310 N/A C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@@H]2[C@@]1([C@H](C[C@H]3[C@H]2[C@@H](C[C@H]4[C@@]3(CC[C@H](C4)O)C)O)O)C InChI=1S/C26H43NO6/c1-14(4-7-22(31)27-13-23(32)33)17-5-6-18-24-19(12-21(30)26(17,18)3)25(2)9-8-16(28)10-15(25)11-20(24)29/h14-21,24,28-30H,4-13H2,1-3H3,(H,27,31)(H,32,33)/t14-,15+,16-,17-,18+,19+,20-,21+,24+,25+,26-/m1/s1 N/A 3 Positive GNPS-NIST14-MATCHES 466.316 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C26H43NO6 RFDAIACWWDREDC-FRVQLJSFSA-N RFDAIACWWDREDC Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003139073 CCMSLIB00013654557 15555 spectra_filtered.mgf GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.97553 11776000.0 0 7.25057 7 0.00250244 345.134 1 temp/spectra_filtered.mgf15555 1 related spectra of 'LEVOCETIRIZINE (Delta Mass:-44.026)' LC-ESI Orbitrap Crude Pieter Dorrestein Nina Zhao M+H 345.137 0.0 1 N/A N/A N/A N/A N/A 3 Positive PRIVATE-USER 345.137 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze N/A N/A N/A N/A N/A N/A N/A N/A N/A mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013654557 CCMSLIB00013650690 19906 spectra_filtered.mgf GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.97542 6999000.0 0 1.3088 18 0.000793457 606.247 1 temp/spectra_filtered.mgf19906 1 """related spectra of 'darunavir (Delta Mass:58.01)', 'darunavir (Delta Mass:58.01)'""" LC-ESI Orbitrap Crude Pieter Dorrestein Nina Zhao M+H 606.248 0.0 1 N/A N/A N/A N/A N/A 3 Positive PRIVATE-USER 606.248 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze N/A N/A N/A N/A N/A N/A N/A N/A N/A mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013650690 CCMSLIB00013642186 3180 spectra_filtered.mgf GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.975128 808700.0 0 6.67335 11 0.00769043 1152.4 1 temp/spectra_filtered.mgf3180 1 related spectra of 'beta-cyclodextrin (Delta Mass:17.03)' LC-ESI Orbitrap Crude Pieter Dorrestein Nina Zhao M+H 1152.41 0.0 1 N/A N/A N/A N/A N/A 3 Positive PRIVATE-USER 1152.41 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze N/A N/A N/A N/A N/A N/A N/A N/A N/A mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013642186 CCMSLIB00010135859 3787 spectra_filtered.mgf GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.975079 4801100.0 0 0.469267 10 0.000152588 325.162 1 temp/spectra_filtered.mgf3787 1 Valaciclovir ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 325.162 324.155 1 N/A N/A CC(C)[C@H](N)C(=O)OCCOCn1cnc2c1nc(N)[nH]c2=O """InChI=1S/C13H20N6O4/c1-7(2)8(14)12(21)23-4-3-22-6-19-5-16-9-10(19)17-13(15)18-11(9)20/h5,7-8H,3-4,6,14H2,1-2H3,(H3,15,17,18,20)/t8-/m0/s1""" HDOVUKNUBWVHOX-QMMMGPOBSA-N 3 Positive MCE-DRUG 325.162 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C13H20N6O4 HDOVUKNUBWVHOX-QMMMGPOBSA-N HDOVUKNUBWVHOX Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Pseudoalkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010135859 CCMSLIB00013645820 16081 spectra_filtered.mgf GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.974859 5630900.0 0 2.65308 11 0.000854492 322.077 1 temp/spectra_filtered.mgf16081 1 related spectra of 'sertraline (Delta Mass:15.99)' LC-ESI Orbitrap Crude Pieter Dorrestein Nina Zhao M+H 322.076 0.0 1 N/A N/A N/A N/A N/A 3 Positive PRIVATE-USER 322.076 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze N/A N/A N/A N/A N/A N/A N/A N/A N/A mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013645820 CCMSLIB00004693620 26817 spectra_filtered.mgf GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.974607 3079300.0 0 1.43076 16 0.000579834 405.265 1 temp/spectra_filtered.mgf26817 1 Lovastatin N/A ESI-QFT isolated MoNA MoNA:VF-NPL-QEHF002557 [M+H]+ 405.264 0.0 1 N/A N/A CC[C@H](C)C(=O)O[C@H]1C[C@@H](C)C=C2C=C[C@H](C)[C@H](CC[C@@H]3C[C@@H](O)CC(=O)O3)[C@H]21 InChI=1S/C24H36O5/c1-5-15(3)24(27)29-21-11-14(2)10-17-7-6-16(4)20(23(17)21)9-8-19-12-18(25)13-22(26)28-19/h6-7,10,14-16,18-21,23,25H,5,8-9,11-13H2,1-4H3/t14-,15-,16-,18+,19+,20-,21-,23-/m0/s1 N/A 3 positive MONA 405.264 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C24H36O5 PCZOHLXUXFIOCF-BXMDZJJMSA-N PCZOHLXUXFIOCF Organoheterocyclic compounds Lactones Delta valerolactones Cyclic polyketides Monacolins and Monacolin derivatives Polyketides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00004693620 CCMSLIB00006678801 5534 spectra_filtered.mgf GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.974205 24270000.0 0 2.17893 7 0.000488281 224.092 1 temp/spectra_filtered.mgf5534 1 N-ACETYL-TYROSINE ESI Orbitrap isolated MoNA MoNA:MoNA037514 M+H 224.092 0.0 1 N/A N/A C/C(=N/[C@@H](CC1=CC=C(C=C1)O)C(=O)O)/O """InChI=1S/C11H13NO4/c1-7(13)12-10(11(15)16)6-8-2-4-9(14)5-3-8/h2-5,10,14H,6H2,1H3,(H,12,13)(H,15,16)/t10-/m0/s1""" N/A 3 positive MONA 224.092 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H13NO4 CAHKINHBCWCHCF-JTQLQIEISA-N CAHKINHBCWCHCF Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006678801 CCMSLIB00003138788 19394 spectra_filtered.mgf GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.974065 729920000.0 0 0.383684 7 0.000183105 477.23 1 temp/spectra_filtered.mgf19394 1 Spectral Match to Loperamide from NIST14 ESI Ion Trap Isolated Data from Pieter Dorrestein Data deposited by fevargas M+H 477.23 476.223 1 53179116 N/A CN(C)C(=O)C(CCN1CCC(CC1)(C2=CC=C(C=C2)Cl)O)(C3=CC=CC=C3)C4=CC=CC=C4 InChI=1S/C29H33ClN2O2/c1-31(2)27(33)29(24-9-5-3-6-10-24,25-11-7-4-8-12-25)19-22-32-20-17-28(34,18-21-32)23-13-15-26(30)16-14-23/h3-16,34H,17-22H2,1-2H3 N/A 3 Positive GNPS-NIST14-MATCHES 477.23 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C29H33ClN2O2 RDOIQAHITMMDAJ-UHFFFAOYSA-N RDOIQAHITMMDAJ Benzenoids Benzene and substituted derivatives Diphenylmethanes Tyrosine alkaloids Isoquinoline alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003138788 CCMSLIB00003139902 3791 spectra_filtered.mgf GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.973776 3654000.0 0 2.07135 8 0.00050354 243.098 1 temp/spectra_filtered.mgf3791 1 Spectral Match to Thymidine from NIST14 ESI Q-TOF Isolated Data from Chris Turck Data deposited by fevargas M+H 243.098 0.0 1 50895 N/A N/A N/A N/A 3 Positive GNPS-NIST14-MATCHES 243.098 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze N/A N/A N/A N/A N/A N/A N/A N/A N/A mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003139902 CCMSLIB00005776004 7643 spectra_filtered.mgf GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.973014 3323700.0 0 8.09364 6 0.0032959 407.224 1 temp/spectra_filtered.mgf7643 1 Massbank:AU118003 Lincomycin|(2S,4R)-N-[(1R,2R)-2-hydroxy-1-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]propyl]-1-methyl-4-propylpyrrolidine-2-carboxamide ESI qTof Isolated Massbank Massbank M+H 407.221 0.0 1 154-21-2 N/A CCC[C@@H]1C[C@H](N(C)C1)C(=O)N[C@H]([C@@H](C)O)[C@H]1O[C@H](SC)[C@H](O)[C@@H](O)[C@H]1O 1S/C18H34N2O6S/c1-5-6-10-7-11(20(3)8-10)17(25)19-12(9(2)21)16-14(23)13(22)15(24)18(26-16)27-4/h9-16,18,21-24H,5-8H2,1-4H3,(H,19,25)/t9-,10-,11+,12-,13+,14-,15-,16-,18-/m1/s1 N/A 3 Positive MASSBANK 407.221 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C18H34N2O6S OJMMVQQUTAEWLP-KIDUDLJLSA-N OJMMVQQUTAEWLP Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Aminosugars and aminoglycosides Aminoglycosides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005776004 CCMSLIB00013650743 20600 spectra_filtered.mgf GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.972912 429780000.0 0 3.02331 15 0.00170898 565.268 1 temp/spectra_filtered.mgf20600 1 """related spectra of 'darunavir (Delta Mass:17.03)', 'darunavir (Delta Mass:17.03)'""" LC-ESI Orbitrap Crude Pieter Dorrestein Nina Zhao M+H 565.27 0.0 1 N/A N/A N/A N/A N/A 3 Positive PRIVATE-USER 565.27 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze N/A N/A N/A N/A N/A N/A N/A N/A N/A mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013650743 CCMSLIB00000221546 432 spectra_filtered.mgf GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.972882 28970000.0 0 10.5528 2 0.00109863 104.107 1 temp/spectra_filtered.mgf432 1 ReSpect:PT110163 Choline chloride|2-Hydroxyethyl trimethylammonium|Bilineurine|2-Hydroxy-N,N,N-trimethylethanaminium|Bilineurin|Hepacholine|Lipotril|2-hydroxyethyl-trimethylazanium ESI LC-Q-TOF/MS Isolated Putative ReSpect Match ReSpect [M+H] 104.108 0.0 1 62-49-7 N/A C[N+](C)(C)CCO 1/C5H14NO/c1-6(2,3)4-5-7/h7H,4-5H2,1-3H3/q+1 N/A 3 Positive RESPECT 104.108 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze N/A OEYIOHPDSNJKLS-UHFFFAOYSA-N OEYIOHPDSNJKLS Organic nitrogen compounds Organonitrogen compounds Quaternary ammonium salts N/A N/A N/A mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000221546 CCMSLIB00003137515 565 spectra_filtered.mgf GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.972617 19779000.0 0 16.1001 12 0.00579834 360.15 1 temp/spectra_filtered.mgf565 1 Spectral Match to D-(+)-Trehalose from NIST14 ESI QQQ Isolated Data from Pieter Dorrestein Data deposited by lfnothias M+NH4 360.144 342.116 1 99207 N/A C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O[C@@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O)O)O)O InChI=1S/C12H22O11/c13-1-3-5(15)7(17)9(19)11(21-3)23-12-10(20)8(18)6(16)4(2-14)22-12/h3-20H,1-2H2/t3-,4-,5-,6-,7+,8+,9-,10-,11-,12-/m1/s1 N/A 3 Positive GNPS-NIST14-MATCHES 360.144 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C12H22O11 HDTRYLNUVZCQOY-LIZSDCNHSA-N HDTRYLNUVZCQOY Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates Saccharides Disaccharides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137515 CCMSLIB00005776039 20109 spectra_filtered.mgf GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.972517 967000.0 0 1.29616 9 0.000396729 306.081 1 temp/spectra_filtered.mgf20109 1 Massbank:AU150006 Sertraline|(1S,4S)-4-(3,4-dichlorophenyl)-N-methyl-1,2,3,4-tetrahydronaphthalen-1-amine ESI qTof Isolated Massbank Massbank M+H 306.081 0.0 1 79559-97-0 N/A CN[C@H]1CC[C@@H](C2=CC=C(Cl)C(Cl)=C2)C2=CC=CC=C12 1S/C17H17Cl2N/c1-20-17-9-7-12(13-4-2-3-5-14(13)17)11-6-8-15(18)16(19)10-11/h2-6,8,10,12,17,20H,7,9H2,1H3/t12-,17-/m0/s1 N/A 3 Positive MASSBANK 306.081 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C17H17Cl2N VGKDLMBJGBXTGI-SJCJKPOMSA-N VGKDLMBJGBXTGI Benzenoids Tetralins Tametralines Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005776039 CCMSLIB00013655155 17830 spectra_filtered.mgf GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.972311 7955000.0 0 2.76705 10 0.00128174 463.213 1 temp/spectra_filtered.mgf17830 1 related spectra of 'Spectral Match to Loperamide from NIST14 (Delta Mass:-14.016)' LC-ESI Orbitrap Crude Pieter Dorrestein Nina Zhao M+H 463.214 0.0 1 N/A N/A N/A N/A N/A 3 Positive PRIVATE-USER 463.214 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze N/A N/A N/A N/A N/A N/A N/A N/A N/A mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013655155 CCMSLIB00013645214 7652 spectra_filtered.mgf GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.972139 290600.0 0 2.6013 10 0.000671387 258.097 1 temp/spectra_filtered.mgf7652 1 related spectra of 'methocarbamol (Delta Mass:15.99)' LC-ESI Orbitrap Crude Pieter Dorrestein Nina Zhao M+H 258.097 0.0 1 N/A N/A N/A N/A N/A 3 Positive PRIVATE-USER 258.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze N/A N/A N/A N/A N/A N/A N/A N/A N/A mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013645214 CCMSLIB00013654472 15602 spectra_filtered.mgf GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.97122 81670000.0 0 0.171859 26 0.00012207 710.295 1 temp/spectra_filtered.mgf15602 1 related spectra of 'Darunavir (Delta Mass:162.053)' LC-ESI Orbitrap Crude Pieter Dorrestein Nina Zhao M+H 710.295 0.0 1 N/A N/A N/A N/A N/A 3 Positive PRIVATE-USER 710.295 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze N/A N/A N/A N/A N/A N/A N/A N/A N/A mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013654472 CCMSLIB00005464867 20143 spectra_filtered.mgf GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.971213 73705000.0 0 1.09048 6 0.000915527 839.563 1 temp/spectra_filtered.mgf20143 1 """(R)-4-((3S,5S,7S,8R,9S,10S,12S,13R,14S,17R)-3,7,12-trihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoic acid""" ESI qTof crude Dorrestein Emily Gentry 2M+Na 839.564 408.288 1 C[C@@H]([C@H]1CC[C@]2([H])[C@]1(C)[C@@H](O)C[C@@]3([H])[C@@]2([H])[C@@H](O)C[C@@]4([H])[C@]3(C)CC[C@H](O)C4)CCC(O)=O """InChI=1S/C24H40O5/c1-13(4-7-21(28)29)16-5-6-17-22-18(12-20(27)24(16,17)3)23(2)9-8-15(25)10-14(23)11-19(22)26/h13-20,22,25-27H,4-12H2,1-3H3,(H,28,29)/t13-,14+,15+,16-,17+,18+,19+,20+,22+,23+,24-/m1/s1""" N/A 1 Positive BILELIB19 839.564 UPDATE-SINGLE-ANNOTATED-GOLD Gold C24H40O5 BHQCQFFYRZLCQQ-NSYKHXCCSA-N BHQCQFFYRZLCQQ Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464867 CCMSLIB00013650680 18290 spectra_filtered.mgf GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.971174 499900.0 0 8.84332 21 0.00427246 483.124 1 temp/spectra_filtered.mgf18290 1 """related spectra of 'silymarin (Delta Mass:-17.03)', 'silibinin (Delta Mass:-17.03)'""" LC-ESI Orbitrap Crude Pieter Dorrestein Nina Zhao M+H 483.128 0.0 1 N/A N/A N/A N/A N/A 3 Positive PRIVATE-USER 483.128 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze N/A N/A N/A N/A N/A N/A N/A N/A N/A mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013650680 CCMSLIB00003137228 10344 spectra_filtered.mgf GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.97092 243090000.0 0 2.13936 6 0.000579834 271.032 1 temp/spectra_filtered.mgf10344 1 Spectral Match to Sulfamethizole from NIST14 ESI QQQ Isolated Data from System Wide MS course Data deposited by daniel M+H 271.031 270.025 1 144821 N/A CC1=NN=C(S1)NS(=O)(=O)C2=CC=C(C=C2)N InChI=1S/C9H10N4O2S2/c1-6-11-12-9(16-6)13-17(14,15)8-4-2-7(10)3-5-8/h2-5H,10H2,1H3,(H,12,13) N/A 3 Positive GNPS-NIST14-MATCHES 271.031 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10N4O2S2 VACCAVUAMIDAGB-UHFFFAOYSA-N VACCAVUAMIDAGB Benzenoids Benzene and substituted derivatives Benzenesulfonamides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137228 CCMSLIB00005772798 13357 spectra_filtered.mgf GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.970848 1130100.0 0 9.54303 8 0.00280762 294.209 1 temp/spectra_filtered.mgf13357 1 Massbank:AU212102 Venlafaxine N-Oxide|SCHEMBL3276808|2-(1-hydroxycyclohexyl)-2-(4-methoxyphenyl)-N,N-dimethylethanamine oxide ESI qTof Isolated Massbank Massbank M+H 294.206 0.0 1 1094598-37-4 N/A OC1(C(C2=CC=C(OC)C=C2)C[N+](C)(C)[O-])CCCCC1 1S/C17H27NO3/c1-18(2,20)13-16(17(19)11-5-4-6-12-17)14-7-9-15(21-3)10-8-14/h7-10,16,19H,4-6,11-13H2,1-3H3 N/A 3 Positive MASSBANK 294.206 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze N/A LASJEFFANGIOGZ-UHFFFAOYSA-N LASJEFFANGIOGZ Benzenoids Phenol ethers Anisoles N/A N/A N/A mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005772798 CCMSLIB00005774546 8106 spectra_filtered.mgf GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.970828 20603000.0 0 14.8873 13 0.00500488 336.189 1 temp/spectra_filtered.mgf8106 1 Massbank:AU274106 Hydroxychloroquine|2-[4-[(7-chloroquinolin-4-yl)amino]pentyl-ethylamino]ethanol ESI qTof Isolated Massbank Massbank M+H 336.184 0.0 1 747-36-4 N/A CCN(CCO)CCCC(C)NC1=C2C=CC(Cl)=CC2=NC=C1 1S/C18H26ClN3O/c1-3-22(11-12-23)10-4-5-14(2)21-17-8-9-20-18-13-15(19)6-7-16(17)18/h6-9,13-14,23H,3-5,10-12H2,1-2H3,(H,20,21) N/A 3 Positive MASSBANK 336.184 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C18H26ClN3O XXSMGPRMXLTPCZ-UHFFFAOYSA-N XXSMGPRMXLTPCZ Organoheterocyclic compounds Quinolines and derivatives Aminoquinolines and derivatives Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005774546 CCMSLIB00013650729 20194 spectra_filtered.mgf GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.970582 521500.0 0 4.34073 22 0.0032959 759.293 1 temp/spectra_filtered.mgf20194 1 related spectra of 'ritonavir (Delta Mass:15.99)' LC-ESI Orbitrap Crude Pieter Dorrestein Nina Zhao M+H 759.296 0.0 1 N/A N/A N/A N/A N/A 3 Positive PRIVATE-USER 759.296 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze N/A N/A N/A N/A N/A N/A N/A N/A N/A mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013650729 CCMSLIB00013646611 11177 spectra_filtered.mgf GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.970142 1681500.0 0 9.74822 7 0.00354004 363.151 1 temp/spectra_filtered.mgf11177 1 related spectra of 'cetirizine (Delta Mass:-26.02)' LC-ESI Orbitrap Crude Pieter Dorrestein Nina Zhao M+H 363.147 0.0 1 N/A N/A N/A N/A N/A 3 Positive PRIVATE-USER 363.147 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze N/A N/A N/A N/A N/A N/A N/A N/A N/A mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013646611 CCMSLIB00013654468 20540 spectra_filtered.mgf GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.969999 8209700.0 0 0.544684 19 0.000274658 504.252 1 temp/spectra_filtered.mgf20540 1 related spectra of 'Darunavir (Delta Mass:-43.99)' LC-ESI Orbitrap Crude Pieter Dorrestein Nina Zhao M+H 504.252 0.0 1 N/A N/A N/A N/A N/A 3 Positive PRIVATE-USER 504.252 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze N/A N/A N/A N/A N/A N/A N/A N/A N/A mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013654468 CCMSLIB00003136083 2449 spectra_filtered.mgf GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.969867 4854000.0 0 8.75093 7 0.00160217 183.084 1 temp/spectra_filtered.mgf2449 1 Spectral Match to D-Sorbitol from NIST14 ESI qTof Isolated Data from Joshua Wollam Data deposited by fevargas M+H 183.086 182.079 1 50704 N/A C([C@H]([C@H]([C@@H]([C@H](CO)O)O)O)O)O InChI=1S/C6H14O6/c7-1-3(9)5(11)6(12)4(10)2-8/h3-12H,1-2H2/t3-,4+,5-,6-/m1/s1 N/A 3 Positive GNPS-NIST14-MATCHES 183.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C6H14O6 FBPFZTCFMRRESA-JGWLITMVSA-N FBPFZTCFMRRESA Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates Saccharides Monosaccharides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003136083 CCMSLIB00003139053 15434 spectra_filtered.mgf GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.969835 1339000.0 0 1.18217 22 0.000610352 516.3 1 temp/spectra_filtered.mgf15434 1 Spectral Match to Taurocholic acid from NIST14 ESI qTof Isolated Data from Joshua Wollam Data deposited by fevargas M+H 516.299 515.292 1 81243 N/A C[C@H](CCC(=O)NCCS(=O)(=O)O)[C@H]1CC[C@@H]2[C@@]1([C@H](C[C@H]3[C@H]2[C@@H](C[C@H]4[C@@]3(CC[C@H](C4)O)C)O)O)C InChI=1S/C26H45NO7S/c1-15(4-7-23(31)27-10-11-35(32,33)34)18-5-6-19-24-20(14-22(30)26(18,19)3)25(2)9-8-17(28)12-16(25)13-21(24)29/h15-22,24,28-30H,4-14H2,1-3H3,(H,27,31)(H,32,33,34)/t15-,16+,17-,18-,19+,20+,21-,22+,24+,25+,26-/m1/s1 N/A 3 Positive GNPS-NIST14-MATCHES 516.299 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C26H45NO7S WBWWGRHZICKQGZ-HZAMXZRMSA-N WBWWGRHZICKQGZ Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003139053 CCMSLIB00013654721 11566 spectra_filtered.mgf GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.969714 2690300.0 0 2.04418 9 0.000793457 388.153 1 temp/spectra_filtered.mgf11566 1 """related spectra of 'Massbank:AU227106 Trazodone|2-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one (Delta Mass:15.995)'""" LC-ESI Orbitrap Crude Pieter Dorrestein Nina Zhao M+H 388.154 0.0 1 N/A N/A N/A N/A N/A 3 Positive PRIVATE-USER 388.154 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze N/A N/A N/A N/A N/A N/A N/A N/A N/A mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013654721 CCMSLIB00013650696 15957 spectra_filtered.mgf GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.969622 8137000.0 0 0.470502 34 0.000366211 778.34 1 temp/spectra_filtered.mgf15957 1 related spectra of 'cobicistat (Delta Mass:1.98)' LC-ESI Orbitrap Crude Pieter Dorrestein Nina Zhao M+H 778.341 0.0 1 N/A N/A N/A N/A N/A 3 Positive PRIVATE-USER 778.341 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze N/A N/A N/A N/A N/A N/A N/A N/A N/A mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013650696 CCMSLIB00013655095 19476 spectra_filtered.mgf GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.969409 3033000.0 0 2.92145 6 0.000976562 334.274 1 temp/spectra_filtered.mgf19476 1 related spectra of 'Spectral Match to 1-Hexadecylpyridinium from NIST14 (Delta Mass:29.974)' LC-ESI Orbitrap Crude Pieter Dorrestein Nina Zhao M 334.273 0.0 1 N/A N/A N/A N/A N/A 3 Positive PRIVATE-USER 334.273 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze N/A N/A N/A N/A N/A N/A N/A N/A N/A mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013655095 CCMSLIB00013653042 23107 spectra_filtered.mgf GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.969117 23048000.0 0 0.0856677 9 6.10352e-05 712.464 1 temp/spectra_filtered.mgf23107 1 """related spectra of 'clarithromycin (Delta Mass:-36.02)', 'clarithromycin (Delta Mass:-36.02)', 'erythromycin (Delta Mass:-3.99)'""" LC-ESI Orbitrap Crude Pieter Dorrestein Nina Zhao M+H 712.464 0.0 1 N/A N/A N/A N/A N/A 3 Positive PRIVATE-USER 712.464 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze N/A N/A N/A N/A N/A N/A N/A N/A N/A mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013653042 CCMSLIB00003137151 22144 spectra_filtered.mgf GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.968758 98140000.0 0 0.501085 22 0.000213623 426.321 1 temp/spectra_filtered.mgf22144 1 Spectral Match to Cholic acid from NIST14 ESI QQQ Isolated Data from Joshua Wollam Data deposited by fevargas M+NH4 426.321 408.288 1 81254 N/A C[C@H](CCC(=O)O)[C@H]1CC[C@@H]2[C@@]1([C@H](C[C@H]3[C@H]2[C@@H](C[C@H]4[C@@]3(CC[C@H](C4)O)C)O)O)C InChI=1S/C24H40O5/c1-13(4-7-21(28)29)16-5-6-17-22-18(12-20(27)24(16,17)3)23(2)9-8-15(25)10-14(23)11-19(22)26/h13-20,22,25-27H,4-12H2,1-3H3,(H,28,29)/t13-,14+,15-,16-,17+,18+,19-,20+,22+,23+,24-/m1/s1 N/A 3 Positive GNPS-NIST14-MATCHES 426.321 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C24H40O5 BHQCQFFYRZLCQQ-OELDTZBJSA-N BHQCQFFYRZLCQQ Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137151 CCMSLIB00005774648 18168 spectra_filtered.mgf GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.968679 101480000.0 0 0.432701 15 0.000183105 423.169 1 temp/spectra_filtered.mgf18168 1 Massbank:AU228003 Losartan|[2-butyl-5-chloro-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]methanol ESI qTof Isolated Massbank Massbank M+H 423.169 0.0 1 114798-26-4 N/A CCCCc1nc(c(n1Cc2ccc(cc2)c3ccccc3c4[nH]nnn4)CO)Cl 1S/C22H23ClN6O/c1-2-3-8-20-24-21(23)19(14-30)29(20)13-15-9-11-16(12-10-15)17-6-4-5-7-18(17)22-25-27-28-26-22/h4-7,9-12,30H,2-3,8,13-14H2,1H3,(H,25,26,27,28) N/A 3 Positive MASSBANK 423.169 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C22H23ClN6O PSIFNNKUMBGKDQ-UHFFFAOYSA-N PSIFNNKUMBGKDQ Benzenoids Benzene and substituted derivatives Biphenyls and derivatives Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005774648 CCMSLIB00003139692 15717 spectra_filtered.mgf GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.96856 19378000.0 0 9.15111 12 0.00302124 330.153 1 temp/spectra_filtered.mgf15717 1 Spectral Match to Paroxetine from NIST14 ESI qTof Isolated Data from Chris Turck Data deposited by fevargas M+H 330.15 329.143 1 61869087 N/A C1CNC[C@H]([C@@H]1C2=CC=C(C=C2)F)COC3=CC4=C(C=C3)OCO4 InChI=1S/C19H20FNO3/c20-15-3-1-13(2-4-15)17-7-8-21-10-14(17)11-22-16-5-6-18-19(9-16)24-12-23-18/h1-6,9,14,17,21H,7-8,10-12H2/t14-,17-/m0/s1 N/A 3 Positive GNPS-NIST14-MATCHES 330.15 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C19H20FNO3 AHOUBRCZNHFOSL-YOEHRIQHSA-N AHOUBRCZNHFOSL Organoheterocyclic compounds Piperidines Phenylpiperidines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003139692 CCMSLIB00013655300 11943 spectra_filtered.mgf GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.968458 54520000.0 0 2.99662 12 0.00119019 397.177 1 temp/spectra_filtered.mgf11943 1 related spectra of 'benazepril (Delta Mass:-28.031)' LC-ESI Orbitrap Crude Pieter Dorrestein Nina Zhao M+H 397.176 0.0 1 N/A N/A N/A N/A N/A 3 Positive PRIVATE-USER 397.176 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze N/A N/A N/A N/A N/A N/A N/A N/A N/A mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013655300 CCMSLIB00004701996 25988 spectra_filtered.mgf GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.968455 19573000.0 0 2.74969 8 0.000976562 355.153 1 temp/spectra_filtered.mgf25988 1 xanthohumol N/A ESI-QFT isolated MoNA MoNA:VF-NPL-QEHF010933 [M+H]+ 355.154 0.0 1 N/A N/A COc1cc(O)c(CC=C(C)C)c(O)c1C(=O)/C=C/c1ccc(O)cc1 InChI=1S/C21H22O5/c1-13(2)4-10-16-18(24)12-19(26-3)20(21(16)25)17(23)11-7-14-5-8-15(22)9-6-14/h4-9,11-12,22,24-25H,10H2,1-3H3/b11-7+ N/A 3 positive MONA 355.154 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C21H22O5 ORXQGKIUCDPEAJ-YRNVUSSQSA-N ORXQGKIUCDPEAJ Phenylpropanoids and polyketides Linear 1,3-diarylpropanoids Chalcones and dihydrochalcones Flavonoids Chalcones Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00004701996 CCMSLIB00013655267 12448 spectra_filtered.mgf GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.967967 6291000.0 0 10.0514 12 0.003479 346.125 1 temp/spectra_filtered.mgf12448 1 related spectra of '[putative] omeprazole sulfide 5-carboxylic acid (Delta Mass:-13.98)' LC-ESI Orbitrap Crude Pieter Dorrestein Nina Zhao M+H 346.122 0.0 1 N/A N/A N/A N/A N/A 3 Positive PRIVATE-USER 346.122 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze N/A N/A N/A N/A N/A N/A N/A N/A N/A mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013655267 CCMSLIB00006679399 770 spectra_filtered.mgf GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.967401 53520000.0 0 1.52529 3 0.000198364 130.05 1 temp/spectra_filtered.mgf770 1 PYROGLUTAMIC ACID ESI Orbitrap isolated MoNA MoNA:MoNA037663 M+H 130.05 0.0 1 N/A N/A C1CC(=N[C@@H]1C(=O)O)O """InChI=1S/C5H7NO3/c7-4-2-1-3(6-4)5(8)9/h3H,1-2H2,(H,6,7)(H,8,9)/t3-/m0/s1""" N/A 3 positive MONA 130.05 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C5H7NO3 ODHCTXKNWHHXJC-VKHMYHEASA-N ODHCTXKNWHHXJC Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006679399 CCMSLIB00003136054 23939 spectra_filtered.mgf GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.967334 25907000.0 0 4.61322 7 0.00140381 304.3 1 temp/spectra_filtered.mgf23939 1 Spectral Match to Benzyldodecyldimethylammonium from NIST14 ESI QQQ Isolated Data from Maria Maansson Data deposited by marjo M+ 304.301 304.3 1 10328355 N/A CCCCCCCCCCCC[N+](C)(C)CC1=CC=CC=C1 InChI=1S/C21H38N/c1-4-5-6-7-8-9-10-11-12-16-19-22(2,3)20-21-17-14-13-15-18-21/h13-15,17-18H,4-12,16,19-20H2,1-3H3/q+1 N/A 3 Positive GNPS-NIST14-MATCHES 304.301 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze Cancer[Bioactivity (Active against)] N/A CYDRXTMLKJDRQH-UHFFFAOYSA-N CYDRXTMLKJDRQH Benzenoids Benzene and substituted derivatives Phenylmethylamines N/A N/A N/A mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003136054 CCMSLIB00013648286 14265 spectra_filtered.mgf GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.96674 4700000.0 0 8.26274 15 0.00366211 443.211 1 temp/spectra_filtered.mgf14265 1 related spectra of 'vilazodone (Delta Mass:0.98)' LC-ESI Orbitrap Crude Pieter Dorrestein Nina Zhao M+H 443.208 0.0 1 N/A N/A N/A N/A N/A 3 Positive PRIVATE-USER 443.208 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze N/A N/A N/A N/A N/A N/A N/A N/A N/A mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013648286 CCMSLIB00006679797 14904 spectra_filtered.mgf GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.966716 3136000.0 0 3.48561 12 0.000976562 280.171 1 temp/spectra_filtered.mgf14904 1 DOXEPIN ESI Orbitrap isolated MoNA MoNA:MoNA037448 M+H 280.17 0.0 1 N/A N/A CN(C)CC/C=C\1/C2=C(C=CC=C2)COC3=C1C=CC=C3 """InChI=1S/C19H21NO/c1-20(2)13-7-11-17-16-9-4-3-8-15(16)14-21-19-12-6-5-10-18(17)19/h3-6,8-12H,7,13-14H2,1-2H3/b17-11-""" N/A 3 positive MONA 280.17 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C19H21NO ODQWQRRAPPTVAG-BOPFTXTBSA-N ODQWQRRAPPTVAG Organoheterocyclic compounds Benzoxepines Dibenzoxepines mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006679797 CCMSLIB00010114542 34499 spectra_filtered.mgf GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.966159 235300.0 0 0.34255 6 9.15527e-05 267.268 1 temp/spectra_filtered.mgf34499 1 stearic acid CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H-H2O 267.268 0.0 1 N/A N/A CCCCCCCCCCCCCCCCCC(=O)O """InChI=1S/C18H36O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h2-17H2,1H3,(H,19,20)""" N/A 3 Positive BERKELEY-LAB 267.268 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C18H36O2 QIQXTHQIDYTFRH-UHFFFAOYSA-N QIQXTHQIDYTFRH Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Fatty Acids and Conjugates Unsaturated fatty acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010114542 CCMSLIB00013654489 12294 spectra_filtered.mgf GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.966125 3521000.0 0 8.44449 8 0.00219727 260.203 1 temp/spectra_filtered.mgf12294 1 related spectra of 'Desvenlafaxine (Delta Mass:-3.995)' LC-ESI Orbitrap Crude Pieter Dorrestein Nina Zhao M+H 260.201 0.0 1 N/A N/A N/A N/A N/A 3 Positive PRIVATE-USER 260.201 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze N/A N/A N/A N/A N/A N/A N/A N/A N/A mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013654489 CCMSLIB00005774372 11014 spectra_filtered.mgf GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.965984 19069000.0 0 30.1452 4 0.00769043 255.121 1 temp/spectra_filtered.mgf11014 1 Massbank:AU228206 10,11-Dihydro-10-Hydroxycarbazepine|Licarbazepine|5-hydroxy-5,6-dihydrobenzo[b][1]benzazepine-11-carboxamide ESI qTof Isolated Massbank Massbank M+H 255.113 0.0 1 29331-92-8 N/A c1ccc2c(c1)CC(c3ccccc3N2C(=O)N)O 1S/C15H14N2O2/c16-15(19)17-12-7-3-1-5-10(12)9-14(18)11-6-2-4-8-13(11)17/h1-8,14,18H,9H2,(H2,16,19) N/A 3 Positive MASSBANK 255.113 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C15H14N2O2 BMPDWHIDQYTSHX-UHFFFAOYSA-N BMPDWHIDQYTSHX Organoheterocyclic compounds Benzazepines Dibenzazepines Tryptophan alkaloids Quinoline alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005774372 CCMSLIB00006678995 6165 spectra_filtered.mgf GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.96577 56640000.0 0 0.270824 10 9.15527e-05 338.052 1 temp/spectra_filtered.mgf6165 1 FAMOTIDINE ESI Orbitrap isolated MoNA MoNA:MoNA038798 M+H 338.052 0.0 1 N/A N/A C(CSCC1=CSC(=N1)NC(=N)N)C(=N)NS(=O)(=O)N """InChI=1S/C8H15N7O2S3/c9-6(15-20(12,16)17)1-2-18-3-5-4-19-8(13-5)14-7(10)11/h4H,1-3H2,(H2,9,15)(H2,12,16,17)(H4,10,11,13,14)""" N/A 3 positive MONA 338.052 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C8H15N7O2S3 XUFQPHANEAPEMJ-UHFFFAOYSA-N XUFQPHANEAPEMJ Organoheterocyclic compounds Azoles Thiazoles Alkaloids|Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006678995 CCMSLIB00005464838 24125 spectra_filtered.mgf GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.96537 71190000.0 0 2.26735 4 0.00183105 807.573 1 temp/spectra_filtered.mgf24125 1 """(R)-4-((3S,5S,8R,9S,10S,12S,13R,14S,17R)-3,12-dihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoic acid""" ESI qTof crude Dorrestein Emily Gentry 2M+Na 807.575 392.293 1 C[C@@H]([C@H]1CC[C@]2([H])[C@]1(C)[C@@H](O)C[C@@]3([H])[C@@]2([H])CC[C@]4([H])[C@]3(C)CC[C@H](O)C4)CCC(O)=O """InChI=1S/C24H40O4/c1-14(4-9-22(27)28)18-7-8-19-17-6-5-15-12-16(25)10-11-23(15,2)20(17)13-21(26)24(18,19)3/h14-21,25-26H,4-13H2,1-3H3,(H,27,28)/t14-,15+,16+,17+,18-,19+,20+,21+,23+,24-/m1/s1""" N/A 1 Positive BILELIB19 807.575 UPDATE-SINGLE-ANNOTATED-GOLD Gold C24H40O4 KXGVEGMKQFWNSR-UPSXFCICSA-N KXGVEGMKQFWNSR Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464838 CCMSLIB00005883185 5993 spectra_filtered.mgf GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.965166 2880500.0 0 1.60577 5 0.000305176 190.05 1 temp/spectra_filtered.mgf5993 1 4-HYDROXY-2-QUINOLINECARBOXYLIC ACID - 30.0 eV ESI Orbitrap Isolated Madeleine Ernst Anna Abrahamsson M+H 190.05 0.0 1 492-27-3 N/A OC(=O)C1=CC(=O)C2=CC=CC=C2N1 InChI=1S/C10H7NO3/c12-9-5-8(10(13)14)11-7-4-2-1-3-6(7)9/h1-5H,(H,11,12)(H,13,14) N/A 1 Positive GNPS-LIBRARY 190.05 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H7NO3 HCZHHEIFKROPDY-UHFFFAOYSA-N HCZHHEIFKROPDY Organoheterocyclic compounds Quinolines and derivatives Quinoline carboxylic acids Anthranilic acid alkaloids Acridone alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005883185 CCMSLIB00005716875 11840 spectra_filtered.mgf GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.964944 16563000.0 0 9.72299 14 0.0039978 411.174 1 temp/spectra_filtered.mgf11840 1 N-desmethylclindamycin LC-ESI qTof Other Dorrestein A. Jarmusch M+H 411.17 0.0 0 3 Positive GNPS-LIBRARY 411.17 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze N/A N/A N/A N/A N/A N/A N/A N/A N/A mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005716875 CCMSLIB00005765037 20870 spectra_filtered.mgf GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.964842 3282600.0 0 0.0 7 0.0 352.042 1 temp/spectra_filtered.mgf20870 1 Massbank:LU048702 Meloxicam|4-hydroxy-2-methyl-N-(5-methyl-1,3-thiazol-2-yl)-1,1-dioxo-1lambda6,2-benzothiazine-3-carboxamide ESI Hybrid FT Isolated Massbank Massbank M+H 352.042 0.0 1 71125-38-7 N/A CN1C(C(=O)NC2=NC=C(C)S2)=C(O)C2=C(C=CC=C2)S1(=O)=O 1S/C14H13N3O4S2/c1-8-7-15-14(22-8)16-13(19)11-12(18)9-5-3-4-6-10(9)23(20,21)17(11)2/h3-7,18H,1-2H3,(H,15,16,19) N/A 3 Positive MASSBANK 352.042 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C14H13N3O4S2 ZRVUJXDFFKFLMG-UHFFFAOYSA-N ZRVUJXDFFKFLMG N/A N/A N/A Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005765037 CCMSLIB00013652823 11665 spectra_filtered.mgf GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.964722 3310000.0 0 9.96482 12 0.00350952 352.195 1 temp/spectra_filtered.mgf11665 1 related spectra of 'donepezil (Delta Mass:-28.03)' LC-ESI Orbitrap Crude Pieter Dorrestein Nina Zhao M+H 352.191 0.0 1 N/A N/A N/A N/A N/A 3 Positive PRIVATE-USER 352.191 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze N/A N/A N/A N/A N/A N/A N/A N/A N/A mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013652823 CCMSLIB00003138310 16968 spectra_filtered.mgf GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.96458 25920000.0 0 0.145397 4 0.00012207 839.563 1 temp/spectra_filtered.mgf16968 1 Spectral Match to Cholic acid from NIST14 ESI QqQ Isolated Data from Joshua Wollam Data deposited by fevargas 2M+Na 839.563 0.0 1 81254 N/A N/A N/A N/A 3 Positive GNPS-NIST14-MATCHES 839.563 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze N/A N/A N/A N/A N/A N/A N/A N/A N/A mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003138310 CCMSLIB00003138938 17503 spectra_filtered.mgf GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.963748 534200000.0 0 0.392408 12 0.00012207 311.08 1 temp/spectra_filtered.mgf17503 1 Spectral Match to Sulfadimethoxine from NIST14 ESI qTof Isolated Data from Joshua Wollam Data deposited by fevargas M+H 311.08 310.074 1 122112 N/A COC1=NC(=NC(=C1)NS(=O)(=O)C2=CC=C(C=C2)N)OC InChI=1S/C12H14N4O4S/c1-19-11-7-10(14-12(15-11)20-2)16-21(17,18)9-5-3-8(13)4-6-9/h3-7H,13H2,1-2H3,(H,14,15,16) N/A 3 Positive GNPS-NIST14-MATCHES 311.08 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C12H14N4O4S ZZORFUFYDOWNEF-UHFFFAOYSA-N ZZORFUFYDOWNEF Benzenoids Benzene and substituted derivatives Benzenesulfonamides Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003138938 CCMSLIB00004702017 9536 spectra_filtered.mgf GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.963568 2745100.0 0 2.7919 12 0.00128174 459.093 1 temp/spectra_filtered.mgf9536 1 epigallocatechin gallate N/A ESI-QFT isolated MoNA MoNA:VF-NPL-QEHF010954 [M+H]+ 459.092 0.0 1 N/A N/A O=C(O[C@@H]1Cc2c(O)cc(O)cc2O[C@@H]1c1cc(O)c(O)c(O)c1)c1cc(O)c(O)c(O)c1 InChI=1S/C22H18O11/c23-10-5-12(24)11-7-18(33-22(31)9-3-15(27)20(30)16(28)4-9)21(32-17(11)6-10)8-1-13(25)19(29)14(26)2-8/h1-6,18,21,23-30H,7H2/t18-,21-/m1/s1 N/A 3 positive MONA 459.092 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C22H18O11 WMBWREPUVVBILR-WIYYLYMNSA-N WMBWREPUVVBILR Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00004702017 CCMSLIB00013654575 13889 spectra_filtered.mgf GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.963458 62260000.0 0 1.59827 19 0.000701904 439.164 1 temp/spectra_filtered.mgf13889 1 related spectra of 'Losartan carboxylic acid [EXP3174] (Delta Mass:2.016)' LC-ESI Orbitrap Crude Pieter Dorrestein Nina Zhao M+H 439.165 0.0 1 N/A N/A N/A N/A N/A 3 Positive PRIVATE-USER 439.165 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze N/A N/A N/A N/A N/A N/A N/A N/A N/A mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013654575 CCMSLIB00004692294 22667 spectra_filtered.mgf GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.963442 14244000.0 0 0.0 12 0.0 369.133 1 temp/spectra_filtered.mgf22667 1 (1E,4Z,6E)-5-hydroxy-1,7-bis(4-hydroxy-3-methoxyphenyl)hepta-1,4,6-trien-3-one N/A ESI-QFT isolated MoNA MoNA:VF-NPL-QEHF001231 [M+H]+ 369.133 0.0 1 N/A N/A COc1cc(/C=C/C(=O)/C=C(O)/C=C/c2ccc(O)c(OC)c2)ccc1O InChI=1S/C21H20O6/c1-26-20-11-14(5-9-18(20)24)3-7-16(22)13-17(23)8-4-15-6-10-19(25)21(12-15)27-2/h3-13,22,24-25H,1-2H3/b7-3+,8-4+,16-13- N/A 3 positive MONA 369.133 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C21H20O6 ZIUSSTSXXLLKKK-KOBPDPAPSA-N ZIUSSTSXXLLKKK Phenylpropanoids and polyketides Diarylheptanoids Linear diarylheptanoids Diarylheptanoids Linear diarylheptanoids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00004692294 CCMSLIB00005763885 2016 spectra_filtered.mgf GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.963278 30271000.0 0 0.862232 2 0.000198364 230.059 1 temp/spectra_filtered.mgf2016 1 Massbank:LU090303 Lamivudine|4-Amino-1-[(2S,5R)-2-(hydroxymethyl)-1,3-oxathiolan-5-yl]pyrimidin-2(1H)-one|4-amino-1-[(2S,5R)-2-(hydroxymethyl)-1,3-oxathiolan-5-yl]pyrimidin-2-one ESI Hybrid FT Isolated Massbank Massbank M+H 230.059 0.0 1 134680-32-3 N/A NC1=NC(=O)N(C=C1)[C@H]1CS[C@@H](CO)O1 1S/C8H11N3O3S/c9-5-1-2-11(8(13)10-5)6-4-15-7(3-12)14-6/h1-2,6-7,12H,3-4H2,(H2,9,10,13)/t6-,7+/m1/s1 N/A 3 Positive MASSBANK 230.059 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C8H11N3O3S JTEGQNOMFQHVDC-RQJHMYQMSA-N JTEGQNOMFQHVDC Nucleosides, nucleotides, and analogues Nucleoside and nucleotide analogues 3'-thia pyrimidine nucleosides Nucleosides Pyrimidine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005763885 CCMSLIB00013655001 16159 spectra_filtered.mgf GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.963251 457400.0 0 5.47271 6 0.00201416 368.039 1 temp/spectra_filtered.mgf16159 1 related spectra of 'Meloxicam (Mobic) (Delta Mass:15.995)' LC-ESI Orbitrap Crude Pieter Dorrestein Nina Zhao M+H 368.037 0.0 1 N/A N/A N/A N/A N/A 3 Positive PRIVATE-USER 368.037 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze N/A N/A N/A N/A N/A N/A N/A N/A N/A mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013655001 CCMSLIB00013655460 10352 spectra_filtered.mgf GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.963063 7094000.0 0 2.22732 7 0.000610352 274.029 1 temp/spectra_filtered.mgf10352 1 related spectra of 'sulfamethizole (Delta Mass:2.999)' LC-ESI Orbitrap Crude Pieter Dorrestein Nina Zhao M+H 274.03 0.0 1 N/A N/A N/A N/A N/A 3 Positive PRIVATE-USER 274.03 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze N/A N/A N/A N/A N/A N/A N/A N/A N/A mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013655460 CCMSLIB00005774694 12853 spectra_filtered.mgf GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.962794 41150000.0 0 0.224325 9 9.15527e-05 408.125 1 temp/spectra_filtered.mgf12853 1 Massbank:AU225709 Sitagliptin|(3R)-3-amino-1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-4-(2,4,5-trifluorophenyl)butan-1-one ESI qTof Isolated Massbank Massbank M+H 408.125 0.0 1 486460-32-6 N/A c1c(c(cc(c1F)F)F)C[C@H](CC(=O)N2CCn3c(nnc3C(F)(F)F)C2)N 1S/C16H15F6N5O/c17-10-6-12(19)11(18)4-8(10)3-9(23)5-14(28)26-1-2-27-13(7-26)24-25-15(27)16(20,21)22/h4,6,9H,1-3,5,7,23H2/t9-/m1/s1 N/A 3 Positive MASSBANK 408.125 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C16H15F6N5O MFFMDFFZMYYVKS-SECBINFHSA-N MFFMDFFZMYYVKS Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005774694 CCMSLIB00013653961 8264 spectra_filtered.mgf GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.962461 152150000.0 0 1.16494 9 0.000335693 288.165 1 temp/spectra_filtered.mgf8264 1 related spectra of 'abacavir (Delta Mass:1.00)' LC-ESI Orbitrap Crude Pieter Dorrestein Nina Zhao M+H 288.165 0.0 1 N/A N/A N/A N/A N/A 3 Positive PRIVATE-USER 288.165 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze N/A N/A N/A N/A N/A N/A N/A N/A N/A mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013653961 CCMSLIB00013654091 10892 spectra_filtered.mgf GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.962278 267010000.0 0 0.650589 18 0.000488281 375.261 2 temp/spectra_filtered.mgf10892 1 related spectra of 'gamithromycin (Delta Mass:-28.03)' LC-ESI Orbitrap Crude Pieter Dorrestein Nina Zhao M+2H 375.261 0.0 2 N/A N/A N/A N/A N/A 3 Positive PRIVATE-USER 375.261 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze N/A N/A N/A N/A N/A N/A N/A N/A N/A mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013654091 CCMSLIB00013653042 15992 spectra_filtered.mgf GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.962158 810500.0 0 9.50912 9 0.0067749 712.457 1 temp/spectra_filtered.mgf15992 1 """related spectra of 'clarithromycin (Delta Mass:-36.02)', 'clarithromycin (Delta Mass:-36.02)', 'erythromycin (Delta Mass:-3.99)'""" LC-ESI Orbitrap Crude Pieter Dorrestein Nina Zhao M+H 712.464 0.0 1 N/A N/A N/A N/A N/A 3 Positive PRIVATE-USER 712.464 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze N/A N/A N/A N/A N/A N/A N/A N/A N/A mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013653042 CCMSLIB00013654469 17862 spectra_filtered.mgf GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.96157 10455000.0 0 0.670438 21 0.000366211 546.226 1 temp/spectra_filtered.mgf17862 1 related spectra of 'Darunavir (Delta Mass:-2.016)' LC-ESI Orbitrap Crude Pieter Dorrestein Nina Zhao M+H 546.226 0.0 1 N/A N/A N/A N/A N/A 3 Positive PRIVATE-USER 546.226 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze N/A N/A N/A N/A N/A N/A N/A N/A N/A mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013654469 CCMSLIB00005777171 21397 spectra_filtered.mgf GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.961524 8315000.0 0 0.947557 9 0.000305176 322.066 1 temp/spectra_filtered.mgf21397 1 Massbank:AU228402 Clopidogrel|methyl (2S)-2-(2-chlorophenyl)-2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)acetate ESI qTof Isolated Massbank Massbank M+H 322.066 0.0 1 90055-48-4 N/A COC(=O)[C@H](c1ccccc1Cl)N2CCc3c(ccs3)C2 1S/C16H16ClNO2S/c1-20-16(19)15(12-4-2-3-5-13(12)17)18-8-6-14-11(10-18)7-9-21-14/h2-5,7,9,15H,6,8,10H2,1H3/t15-/m0/s1 N/A 3 Positive MASSBANK 322.066 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C16H16ClNO2S GKTWGGQPFAXNFI-HNNXBMFYSA-N GKTWGGQPFAXNFI Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005777171 CCMSLIB00000579425 7545 spectra_filtered.mgf GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.961129 26670000.0 0 2.22826 4 0.000289917 130.109 1 temp/spectra_filtered.mgf7545 1 0331_Metformin LC-ESI Orbitrap Commercial CASMI CASMI2016 M+H 130.109 0.0 1 N/A 8007 CN(C)C(=N)N=C(N)N """InChI=1S/C4H11N5/c1-9(2)4(7)8-3(5)6/h1-2H3,(H5,5,6,7,8)""" N/A 1 Positive CASMI 130.109 UPDATE-SINGLE-ANNOTATED-GOLD Gold C4H11N5 XZWYZXLIPXDOLR-UHFFFAOYSA-N XZWYZXLIPXDOLR Organic nitrogen compounds Organonitrogen compounds Guanidines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000579425 CCMSLIB00013654525 11388 spectra_filtered.mgf GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.961129 21574000.0 0 3.32791 13 0.00109863 330.128 1 temp/spectra_filtered.mgf11388 1 related spectra of 'EsomeprazoleNa (Delta Mass:-15.995)' LC-ESI Orbitrap Crude Pieter Dorrestein Nina Zhao M+H 330.127 0.0 1 N/A N/A N/A N/A N/A 3 Positive PRIVATE-USER 330.127 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze N/A N/A N/A N/A N/A N/A N/A N/A N/A mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013654525 CCMSLIB00005772827 15128 spectra_filtered.mgf GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.960443 8676000.0 0 18.7702 12 0.00610352 325.165 1 temp/spectra_filtered.mgf15128 1 Massbank:AU151306 Citalopram|1-[3-(dimethylamino)propyl]-1-(4-fluorophenyl)-3H-2-benzofuran-5-carbonitrile ESI qTof Isolated Massbank Massbank M+H 325.171 0.0 1 59729-33-8 N/A CN(C)CCCC1(OCC2=CC(=CC=C12)C#N)C1=CC=C(F)C=C1 1S/C20H21FN2O/c1-23(2)11-3-10-20(17-5-7-18(21)8-6-17)19-9-4-15(13-22)12-16(19)14-24-20/h4-9,12H,3,10-11,14H2,1-2H3 N/A 3 Positive MASSBANK 325.171 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze N/A WSEQXVZVJXJVFP-UHFFFAOYSA-N WSEQXVZVJXJVFP Benzenoids Benzene and substituted derivatives Phenylbutylamines N/A N/A N/A mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005772827 CCMSLIB00010130536 11323 spectra_filtered.mgf GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.960154 36920000.0 0 0.54846 10 0.000152588 278.211 1 temp/spectra_filtered.mgf11323 1 venlafaxine ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 278.211 277.204 1 N/A N/A COc1ccc(C(CN(C)C)C2(O)CCCCC2)cc1 """InChI=1S/C17H27NO2/c1-18(2)13-16(17(19)11-5-4-6-12-17)14-7-9-15(20-3)10-8-14/h7-10,16,19H,4-6,11-13H2,1-3H3""" PNVNVHUZROJLTJ-UHFFFAOYSA-N 3 Positive MCE-DRUG 278.211 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C17H27NO2 PNVNVHUZROJLTJ-UHFFFAOYSA-N PNVNVHUZROJLTJ Benzenoids Phenol ethers Anisoles Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010130536 CCMSLIB00005775435 8518 spectra_filtered.mgf GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.95973 3047000.0 0 0.419277 8 0.00012207 291.145 1 temp/spectra_filtered.mgf8518 1 Massbank:AU266602 Trimethoprim|5-[(3,4,5-trimethoxyphenyl)methyl]pyrimidine-2,4-diamine ESI qTof Isolated Massbank Massbank M+H 291.145 0.0 1 738-70-5 N/A COC1=CC(CC2=C(N)N=C(N)N=C2)=CC(OC)=C1OC 1S/C14H18N4O3/c1-19-10-5-8(6-11(20-2)12(10)21-3)4-9-7-17-14(16)18-13(9)15/h5-7H,4H2,1-3H3,(H4,15,16,17,18) N/A 3 Positive MASSBANK 291.145 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C14H18N4O3 IEDVJHCEMCRBQM-UHFFFAOYSA-N IEDVJHCEMCRBQM Benzenoids Phenol ethers Anisoles Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005775435 CCMSLIB00005775931 8702 spectra_filtered.mgf GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.959372 31400000.0 0 1.8209 12 0.000488281 268.154 1 temp/spectra_filtered.mgf8702 1 Massbank:AU202506 Atenolol acid|Metoprolol acid|2-[4-[2-hydroxy-3-(propan-2-ylamino)propoxy]phenyl]acetic acid ESI qTof Isolated Massbank Massbank M+H 268.154 0.0 1 56392-14-4 N/A CC(C)NCC(O)COC1=CC=C(CC(O)=O)C=C1 1S/C14H21NO4/c1-10(2)15-8-12(16)9-19-13-5-3-11(4-6-13)7-14(17)18/h3-6,10,12,15-16H,7-9H2,1-2H3,(H,17,18) N/A 3 Positive MASSBANK 268.154 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C14H21NO4 PUQIRTNPJRFRCZ-UHFFFAOYSA-N PUQIRTNPJRFRCZ N/A N/A N/A Pseudoalkaloids Phenylalanine-derived alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005775931 CCMSLIB00005772129 20574 spectra_filtered.mgf GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.959175 132970000.0 0 15.1697 12 0.00549316 362.109 1 temp/spectra_filtered.mgf20574 1 Massbank:AU234106 Bezafibrate|2-[4-[2-[(4-chlorobenzoyl)amino]ethyl]phenoxy]-2-methylpropanoic acid ESI qTof Isolated Massbank Massbank M+H 362.115 0.0 1 41859-67-0 N/A CC(C)(OC1=CC=C(CCNC(=O)C2=CC=C(Cl)C=C2)C=C1)C(O)=O 1S/C19H20ClNO4/c1-19(2,18(23)24)25-16-9-3-13(4-10-16)11-12-21-17(22)14-5-7-15(20)8-6-14/h3-10H,11-12H2,1-2H3,(H,21,22)(H,23,24) N/A 3 Positive MASSBANK 362.115 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C19H20ClNO4 IIBYAHWJQTYFKB-UHFFFAOYSA-N IIBYAHWJQTYFKB Benzenoids Benzene and substituted derivatives Phenoxyacetic acid derivatives mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005772129 CCMSLIB00013654601 10183 spectra_filtered.mgf GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.958373 27315000.0 0 1.38107 8 0.000732422 530.329 1 temp/spectra_filtered.mgf10183 1 related spectra of 'Maraviroc (Delta Mass:15.995)' LC-ESI Orbitrap Crude Pieter Dorrestein Nina Zhao M+H 530.33 0.0 1 N/A N/A N/A N/A N/A 3 Positive PRIVATE-USER 530.33 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze N/A N/A N/A N/A N/A N/A N/A N/A N/A mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013654601 CCMSLIB00013650741 19658 spectra_filtered.mgf GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.958244 34387000.0 0 6.72384 34 0.00500488 744.354 1 temp/spectra_filtered.mgf19658 1 related spectra of 'rifaximin (Delta Mass:-42.01)' LC-ESI Orbitrap Crude Pieter Dorrestein Nina Zhao M+H 744.349 0.0 1 N/A N/A N/A N/A N/A 3 Positive PRIVATE-USER 744.349 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze N/A N/A N/A N/A N/A N/A N/A N/A N/A mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013650741 CCMSLIB00005777219 13641 spectra_filtered.mgf GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.957529 21701000.0 0 5.82509 13 0.00219727 377.209 1 temp/spectra_filtered.mgf13641 1 Massbank:AU271806 Enalapril|(2S)-1-[(2S)-2-[[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino]propanoyl]pyrrolidine-2-carboxylic acid ESI qTof Isolated Massbank Massbank M+H 377.207 0.0 1 76095-16-4 N/A CCOC(=O)[C@H](CCC1=CC=CC=C1)N[C@@H](C)C(=O)N1CCC[C@H]1C(O)=O 1S/C20H28N2O5/c1-3-27-20(26)16(12-11-15-8-5-4-6-9-15)21-14(2)18(23)22-13-7-10-17(22)19(24)25/h4-6,8-9,14,16-17,21H,3,7,10-13H2,1-2H3,(H,24,25)/t14-,16-,17-/m0/s1 N/A 3 Positive MASSBANK 377.207 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C20H28N2O5 GBXSMTUPTTWBMN-XIRDDKMYSA-N GBXSMTUPTTWBMN Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005777219 CCMSLIB00005883188 8606 spectra_filtered.mgf GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.957017 5852000.0 0 1.60577 5 0.000305176 190.05 1 temp/spectra_filtered.mgf8606 1 4-HYDROXY-2-QUINOLINECARBOXYLIC ACID - 60.0 eV ESI Orbitrap Isolated Madeleine Ernst Anna Abrahamsson M+H 190.05 0.0 1 492-27-3 N/A OC(=O)C1=CC(=O)C2=CC=CC=C2N1 InChI=1S/C10H7NO3/c12-9-5-8(10(13)14)11-7-4-2-1-3-6(7)9/h1-5H,(H,11,12)(H,13,14) N/A 1 Positive GNPS-LIBRARY 190.05 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H7NO3 HCZHHEIFKROPDY-UHFFFAOYSA-N HCZHHEIFKROPDY Organoheterocyclic compounds Quinolines and derivatives Quinoline carboxylic acids Anthranilic acid alkaloids Acridone alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005883188 CCMSLIB00013646592 28275 spectra_filtered.mgf GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.956304 674300.0 0 2.60057 13 0.00100708 387.253 1 temp/spectra_filtered.mgf28275 1 related spectra of 'lovastatin (Delta Mass:-18.01)' LC-ESI Orbitrap Crude Pieter Dorrestein Nina Zhao M+H 387.254 0.0 1 N/A N/A N/A N/A N/A 3 Positive PRIVATE-USER 387.254 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze N/A N/A N/A N/A N/A N/A N/A N/A N/A mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013646592 CCMSLIB00013655085 15323 spectra_filtered.mgf GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.956087 49400000.0 0 1.85207 13 0.000579834 313.075 1 temp/spectra_filtered.mgf15323 1 related spectra of 'SULFADOXINE (Delta Mass:1.993)' LC-ESI Orbitrap Crude Pieter Dorrestein Nina Zhao M+H 313.074 0.0 1 N/A N/A N/A N/A N/A 3 Positive PRIVATE-USER 313.074 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze N/A N/A N/A N/A N/A N/A N/A N/A N/A mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013655085 CCMSLIB00005766368 12518 spectra_filtered.mgf GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.955422 10867000.0 0 1.58018 10 0.000610352 386.254 1 temp/spectra_filtered.mgf12518 1 Massbank:LU052002 Buspirone|8-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]-8-azaspiro[4.5]decane-7,9-dione ESI Hybrid FT Isolated Massbank Massbank M+H 386.255 0.0 1 36505-84-7 N/A O=C1CC2(CCCC2)CC(=O)N1CCCCN1CCN(CC1)C1=NC=CC=N1 1S/C21H31N5O2/c27-18-16-21(6-1-2-7-21)17-19(28)26(18)11-4-3-10-24-12-14-25(15-13-24)20-22-8-5-9-23-20/h5,8-9H,1-4,6-7,10-17H2 N/A 3 Positive MASSBANK 386.255 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C21H31N5O2 QWCRAEMEVRGPNT-UHFFFAOYSA-N QWCRAEMEVRGPNT Organoheterocyclic compounds Diazinanes Piperazines Lysine alkaloids Quinolizidine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005766368 CCMSLIB00005434457 14000 spectra_filtered.mgf GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.95483 814200.0 0 4.04578 11 0.00192261 475.211 1 temp/spectra_filtered.mgf14000 1 Sildenafil - Dark Web Drugs ESI Orbitrap Other Dorrestein A. Jarmusch M+H 475.213 0.0 1 139755-83-2 N/A CCCC1=NN(C2=C1N=C(NC2=O)C3=C(C=CC(=C3)S(=O)(=O)N4CCN(CC4)C)OCC)C InChI=1S/C22H30N6O4S/c1-5-7-17-19-20(27(4)25-17)22(29)24-21(23-19)16-14-15(8-9-18(16)32-6-2)33(30,31)28-12-10-26(3)11-13-28/h8-9,14H,5-7,10-13H2,1-4H3,(H,23,24,29) N/A 3 Positive GNPS-LIBRARY 475.213 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C22H30N6O4S BNRNXUUZRGQAQC-UHFFFAOYSA-N BNRNXUUZRGQAQC Benzenoids Benzene and substituted derivatives Benzenesulfonamides Tryptophan alkaloids Carboline alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005434457 CCMSLIB00013650021 18277 spectra_filtered.mgf GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.954605 3510200.0 0 10.2439 16 0.00415039 405.163 1 temp/spectra_filtered.mgf18277 1 related spectra of 'losartan (Delta Mass:-18.01)' LC-ESI Orbitrap Crude Pieter Dorrestein Nina Zhao M+H 405.159 0.0 1 N/A N/A N/A N/A N/A 3 Positive PRIVATE-USER 405.159 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze N/A N/A N/A N/A N/A N/A N/A N/A N/A mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013650021 CCMSLIB00013651872 14528 spectra_filtered.mgf GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.954558 30185000.0 0 3.73088 9 0.00137329 368.086 1 temp/spectra_filtered.mgf14528 1 related spectra of 'pantoprazole (Delta Mass:2.02)' LC-ESI Orbitrap Crude Pieter Dorrestein Nina Zhao M+H 368.087 0.0 1 N/A N/A N/A N/A N/A 3 Positive PRIVATE-USER 368.087 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze N/A N/A N/A N/A N/A N/A N/A N/A N/A mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013651872 CCMSLIB00013653966 17001 spectra_filtered.mgf GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.954407 41439000.0 0 0.507251 14 0.000213623 421.139 1 temp/spectra_filtered.mgf17001 1 related spectra of 'dolutegravir (Delta Mass:1.00)' LC-ESI Orbitrap Crude Pieter Dorrestein Nina Zhao M+H 421.139 0.0 1 N/A N/A N/A N/A N/A 3 Positive PRIVATE-USER 421.139 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze N/A N/A N/A N/A N/A N/A N/A N/A N/A mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013653966 CCMSLIB00013655184 10353 spectra_filtered.mgf GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.954247 27850000.0 0 1.11775 7 0.000305176 273.027 1 temp/spectra_filtered.mgf10353 1 related spectra of 'Spectral Match to Sulfamethizole from NIST14 (Delta Mass:1.993)' LC-ESI Orbitrap Crude Pieter Dorrestein Nina Zhao M+H 273.027 0.0 1 N/A N/A N/A N/A N/A 3 Positive PRIVATE-USER 273.027 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze N/A N/A N/A N/A N/A N/A N/A N/A N/A mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013655184 CCMSLIB00006679371 7965 spectra_filtered.mgf GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.954126 455000.0 0 1.43685 4 0.000198364 138.055 1 temp/spectra_filtered.mgf7965 1 METHYL NICOTINIC ACID ESI Orbitrap isolated MoNA MoNA:MoNA038807 M+H 138.055 0.0 1 N/A N/A COC(=O)C1=CC=CN=C1 """InChI=1S/C7H7NO2/c1-10-7(9)6-3-2-4-8-5-6/h2-5H,1H3""" N/A 3 positive MONA 138.055 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C7H7NO2 YNBADRVTZLEFNH-UHFFFAOYSA-N YNBADRVTZLEFNH Organoheterocyclic compounds Pyridines and derivatives Pyridinecarboxylic acids and derivatives Nicotinic acid alkaloids Pyridine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006679371 CCMSLIB00013654645 18327 spectra_filtered.mgf GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.95343 36888000.0 0 12.7321 20 0.00732422 575.248 1 temp/spectra_filtered.mgf18327 1 """related spectra of 'Massbank:AU112901 Atorvastatin|(3R,5R)-7-[2-(4-fluorophenyl)-3-phenyl-4-(phenylcarbamoyl)-5-propan-2-ylpyrrol-1-yl]-3,5-dihydroxyheptanoic acid (Delta Mass:15.995)'""" LC-ESI Orbitrap Crude Pieter Dorrestein Nina Zhao M+H 575.255 0.0 1 N/A N/A N/A N/A N/A 3 Positive PRIVATE-USER 575.255 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze N/A N/A N/A N/A N/A N/A N/A N/A N/A mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013654645 CCMSLIB00010142713 8270 spectra_filtered.mgf GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.953281 267090000.0 0 0.637639 9 0.000183105 287.161 1 temp/spectra_filtered.mgf8270 1 abacavir ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 287.161 286.154 1 N/A N/A Nc1nc(NC2CC2)c2ncn([C@H]3C=C[C@@H](CO)C3)c2n1 """InChI=1S/C14H18N6O/c15-14-18-12(17-9-2-3-9)11-13(19-14)20(7-16-11)10-4-1-8(5-10)6-21/h1,4,7-10,21H,2-3,5-6H2,(H3,15,17,18,19)/t8-,10+/m1/s1""" MCGSCOLBFJQGHM-SCZZXKLOSA-N 3 Positive MCE-DRUG 287.161 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C14H18N6O MCGSCOLBFJQGHM-SCZZXKLOSA-N MCGSCOLBFJQGHM Nucleosides, nucleotides, and analogues Nucleoside and nucleotide analogues Cyclopentyl nucleosides Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010142713 CCMSLIB00006679441 13635 spectra_filtered.mgf GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.95317 838000.0 0 0.821109 10 0.000213623 260.164 1 temp/spectra_filtered.mgf13635 1 PROPRANOLOL ESI Orbitrap isolated MoNA MoNA:MoNA037606 M+H 260.164 0.0 1 N/A N/A CC(C)NCC(COC1=CC=CC2=C1C=CC=C2)O """InChI=1S/C16H21NO2/c1-12(2)17-10-14(18)11-19-16-9-5-7-13-6-3-4-8-15(13)16/h3-9,12,14,17-18H,10-11H2,1-2H3""" N/A 3 positive MONA 260.164 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C16H21NO2 AQHHHDLHHXJYJD-UHFFFAOYSA-N AQHHHDLHHXJYJD N/A N/A N/A Pseudoalkaloids Phenylalanine-derived alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006679441 CCMSLIB00013655275 6366 spectra_filtered.mgf GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.953027 9733000.0 0 0.197655 9 9.15527e-05 463.194 1 temp/spectra_filtered.mgf6366 1 related spectra of 'abacavir (Delta Mass:176.032)' LC-ESI Orbitrap Crude Pieter Dorrestein Nina Zhao M+H 463.194 0.0 1 N/A N/A N/A N/A N/A 3 Positive PRIVATE-USER 463.194 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze N/A N/A N/A N/A N/A N/A N/A N/A N/A mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013655275 CCMSLIB00013654602 13464 spectra_filtered.mgf GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.952728 3918400.0 0 2.6175 16 0.00140381 536.318 1 temp/spectra_filtered.mgf13464 1 related spectra of 'Maraviroc (Delta Mass:21.984)' LC-ESI Orbitrap Crude Pieter Dorrestein Nina Zhao M+H 536.317 0.0 1 N/A N/A N/A N/A N/A 3 Positive PRIVATE-USER 536.317 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze N/A N/A N/A N/A N/A N/A N/A N/A N/A mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013654602 CCMSLIB00003136528 24845 spectra_filtered.mgf GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.952218 77300.0 0 6.23442 10 0.00167847 269.228 1 temp/spectra_filtered.mgf24845 1 Spectral Match to Retinol from NIST14 ESI Q-TOF Isolated Data from Gabriel Haddad Data deposited by mjmeehan M+H-H2O 269.226 0.0 1 68268 N/A N/A N/A N/A 3 Positive GNPS-NIST14-MATCHES 269.226 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze N/A N/A N/A N/A N/A N/A N/A N/A N/A mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003136528 CCMSLIB00013655166 12573 spectra_filtered.mgf GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.952163 29913000.0 0 3.22987 7 0.00109863 340.149 1 temp/spectra_filtered.mgf12573 1 related spectra of 'Spectral Match to Quetiapine from METLIN (Delta Mass:-44.026)' LC-ESI Orbitrap Crude Pieter Dorrestein Nina Zhao M+H 340.148 0.0 1 N/A N/A N/A N/A N/A 3 Positive PRIVATE-USER 340.148 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze N/A N/A N/A N/A N/A N/A N/A N/A N/A mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013655166 CCMSLIB00005716880 7200 spectra_filtered.mgf GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.952114 163400.0 0 13.1501 4 0.00601196 457.186 1 temp/spectra_filtered.mgf7200 1 Clindamycin sulfoxide N-oxide LC-ESI Orbitrap Other Dorrestein A. Jarmusch M+H 457.18 0.0 1 CCCC1CC(C(NC(C(Cl)C)C2C(O)C(O)C(O)C(S(C)=O)O2)=O)[N+](C)([O-])C1 InChI=1S/C18H33ClN2O7S/c1-5-6-10-7-11(21(3,26)8-10)17(25)20-12(9(2)19)16-14(23)13(22)15(24)18(28-16)29(4)27/h9-16,18,22-24H,5-8H2,1-4H3,(H,20,25) 3 Positive GNPS-LIBRARY 457.18 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze N/A IVIROPAKYIVJMP-UHFFFAOYSA-N IVIROPAKYIVJMP Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues N/A N/A N/A mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005716880 CCMSLIB00013645818 8802 spectra_filtered.mgf GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.952018 1099200.0 0 14.7611 11 0.00549316 372.143 1 temp/spectra_filtered.mgf8802 1 related spectra of 'quetiapine (Delta Mass:-12.04)' LC-ESI Orbitrap Crude Pieter Dorrestein Nina Zhao M+H 372.137 0.0 1 N/A N/A N/A N/A N/A 3 Positive PRIVATE-USER 372.137 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze N/A N/A N/A N/A N/A N/A N/A N/A N/A mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013645818 CCMSLIB00013643755 8449 spectra_filtered.mgf GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.951977 945600000.0 0 3.85093 12 0.00115967 301.141 1 temp/spectra_filtered.mgf8449 1 related spectra of 'abacavir (Delta Mass:13.98)' LC-ESI Orbitrap Crude Pieter Dorrestein Nina Zhao M+H 301.139 0.0 1 N/A N/A N/A N/A N/A 3 Positive PRIVATE-USER 301.139 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze N/A N/A N/A N/A N/A N/A N/A N/A N/A mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013643755 CCMSLIB00013642519 18138 spectra_filtered.mgf GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.951744 50242000.0 0 6.34556 27 0.00457764 721.387 1 temp/spectra_filtered.mgf18138 1 related spectra of 'atazanavir (Delta Mass:15.99)' LC-ESI Orbitrap Crude Pieter Dorrestein Nina Zhao M+H 721.392 0.0 1 N/A N/A N/A N/A N/A 3 Positive PRIVATE-USER 721.392 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze N/A N/A N/A N/A N/A N/A N/A N/A N/A mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013642519 CCMSLIB00006680082 8194 spectra_filtered.mgf GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.951623 32252000.0 0 5.1835 14 0.00210571 406.236 1 temp/spectra_filtered.mgf8194 1 LISINOPRIL ESI Orbitrap isolated MoNA MoNA:MoNA037624 M+H 406.234 0.0 1 N/A N/A C1=CC=C(C=C1)CC[C@@H](C(=O)O)N[C@@H](CCCCN)C(=O)N2CCC[C@H]2C(=O)O """InChI=1S/C21H31N3O5/c22-13-5-4-9-16(19(25)24-14-6-10-18(24)21(28)29)23-17(20(26)27)12-11-15-7-2-1-3-8-15/h1-3,7-8,16-18,23H,4-6,9-14,22H2,(H,26,27)(H,28,29)/t16-,17-,18-/m0/s1""" N/A 3 positive MONA 406.234 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C21H31N3O5 RLAWWYSOJDYHDC-BZSNNMDCSA-N RLAWWYSOJDYHDC Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006680082 CCMSLIB00010145466 20028 spectra_filtered.mgf GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.951613 987000.0 0 4.20393 13 0.0015564 370.225 1 temp/spectra_filtered.mgf20028 1 cilostazol ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 370.224 369.216 1 N/A N/A O=C1CCc2c(ccc(OCCCCc3nnnn3C3CCCCC3)c2)N1 """InChI=1S/C20H27N5O2/c26-20-12-9-15-14-17(10-11-18(15)21-20)27-13-5-4-8-19-22-23-24-25(19)16-6-2-1-3-7-16/h10-11,14,16H,1-9,12-13H2,(H,21,26)""" RRGUKTPIGVIEKM-UHFFFAOYSA-N 3 Positive MCE-DRUG 370.224 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C20H27N5O2 RRGUKTPIGVIEKM-UHFFFAOYSA-N RRGUKTPIGVIEKM Organoheterocyclic compounds Quinolines and derivatives Quinolones and derivatives Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010145466 CCMSLIB00005775887 12256 spectra_filtered.mgf GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.951469 387400.0 0 1.71314 8 0.000488281 285.021 1 temp/spectra_filtered.mgf12256 1 Massbank:AU100701 Sulfachlorpyridazine|4-amino-N-(6-chloropyridazin-3-yl)benzenesulfonamide ESI qTof Isolated Massbank Massbank M+H 285.021 0.0 1 80-32-0 N/A c1cc(ccc1N)S(=O)(=O)Nc2ccc(nn2)Cl 1S/C10H9ClN4O2S/c11-9-5-6-10(14-13-9)15-18(16,17)8-3-1-7(12)2-4-8/h1-6H,12H2,(H,14,15) N/A 3 Positive MASSBANK 285.021 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H9ClN4O2S XOXHILFPRYWFOD-UHFFFAOYSA-N XOXHILFPRYWFOD Benzenoids Benzene and substituted derivatives Benzenesulfonamides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005775887 CCMSLIB00013654645 22052 spectra_filtered.mgf GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.951222 64710000.0 0 0.318303 19 0.000183105 575.255 1 temp/spectra_filtered.mgf22052 1 """related spectra of 'Massbank:AU112901 Atorvastatin|(3R,5R)-7-[2-(4-fluorophenyl)-3-phenyl-4-(phenylcarbamoyl)-5-propan-2-ylpyrrol-1-yl]-3,5-dihydroxyheptanoic acid (Delta Mass:15.995)'""" LC-ESI Orbitrap Crude Pieter Dorrestein Nina Zhao M+H 575.255 0.0 1 N/A N/A N/A N/A N/A 3 Positive PRIVATE-USER 575.255 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze N/A N/A N/A N/A N/A N/A N/A N/A N/A mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013654645 CCMSLIB00006117068 16394 spectra_filtered.mgf GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.950219 19290000.0 0 2.39826 13 0.000976562 407.196 1 temp/spectra_filtered.mgf16394 1 Carvedilol - 40.0 eV ESI Orbitrap Isolated PI Data Collector M+H 407.197 0.0 1 N/A COc1ccccc1OCCNCC(COc2cccc3c2c4ccccc4[nH]3)O InChI=1S/C24H26N2O4/c1-28-21-10-4-5-11-22(21)29-14-13-25-15-17(27)16-30-23-12-6-9-20-24(23)18-7-2-3-8-19(18)26-20/h2-12,17,25-27H,13-16H2,1H3 N/A 1 Positive BIRMINGHAM-UHPLC-MS-POS 407.197 UPDATE-SINGLE-ANNOTATED-GOLD Gold C24H26N2O4 OGHNVEJMJSYVRP-UHFFFAOYSA-N OGHNVEJMJSYVRP Organoheterocyclic compounds Indoles and derivatives Carbazoles Tryptophan alkaloids Carbazole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006117068 CCMSLIB00005755108 10423 spectra_filtered.mgf GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.949658 16235000.0 0 1.96369 6 0.000518799 264.195 1 temp/spectra_filtered.mgf10423 1 Massbank:TUE00822 O-desmethylvenlafaxine ESI qTof Isolated Massbank Massbank M+H 264.196 0.0 1 N/A N/A CN(C)CC(c1ccc(cc1)O)C2(CCCCC2)O 1S/C16H25NO2/c1-17(2)12-15(13-6-8-14(18)9-7-13)16(19)10-4-3-5-11-16/h6-9,15,18-19H,3-5,10-12H2,1-2H3 N/A 3 Positive MASSBANK 264.196 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C16H25NO2 KYYIDSXMWOZKMP-UHFFFAOYSA-N KYYIDSXMWOZKMP Organic oxygen compounds Organooxygen compounds Alcohols and polyols Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005755108 CCMSLIB00013654722 10495 spectra_filtered.mgf GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.94959 22486000.0 0 0.225408 4 9.15527e-05 406.164 1 temp/spectra_filtered.mgf10495 1 """related spectra of 'Massbank:AU227106 Trazodone|2-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one (Delta Mass:34.005)'""" LC-ESI Orbitrap Crude Pieter Dorrestein Nina Zhao M+H 406.164 0.0 1 N/A N/A N/A N/A N/A 3 Positive PRIVATE-USER 406.164 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze N/A N/A N/A N/A N/A N/A N/A N/A N/A mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013654722 CCMSLIB00000004482 4927 spectra_filtered.mgf GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.949164 76419000.0 0 3.20528 3 0.00158691 495.092 1 temp/spectra_filtered.mgf4927 1 Emtricitabine [homodimer] LC-ESI qTof Isolated Sirenas Ed Esquenazi 2M+H 495.094 0.0 1 N/A N/A N/A N/A N/A 3 Positive GNPS-SELLECKCHEM-FDA-PART1 495.094 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze N/A N/A N/A N/A N/A N/A N/A N/A N/A mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000004482 CCMSLIB00003136484 23746 spectra_filtered.mgf GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.949131 583100000.0 0 0.0776932 19 6.10352e-05 785.592 1 temp/spectra_filtered.mgf23746 1 Spectral Match to Deoxycholic acid from NIST14 ESI Q-TOF Isolated Data from Joshua Wollam Data deposited by fevargas 2M+H 785.592 0.0 1 83443 N/A N/A N/A N/A 3 Positive GNPS-NIST14-MATCHES 785.592 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze N/A N/A N/A N/A N/A N/A N/A N/A N/A mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003136484 CCMSLIB00005731683 9001 spectra_filtered.mgf GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.948844 9700000.0 0 2.16314 6 0.000610352 282.161 1 temp/spectra_filtered.mgf9001 1 Massbank:EQ371202 8-Hydroxy Mirtazapine|2-Methyl-1,2,3,4,10,14b-hexahydropyrazino[2,1-a]pyrido[2,3-c][2]benzazepin-8-ol ESI Hybrid FT Isolated Massbank Massbank M+H 282.16 0.0 1 102335-57-9 N/A CN1CCN2C(C1)C3=CC=CC=C3CC4=CC(=CN=C42)O 1S/C17H19N3O/c1-19-6-7-20-16(11-19)15-5-3-2-4-12(15)8-13-9-14(21)10-18-17(13)20/h2-5,9-10,16,21H,6-8,11H2,1H3 N/A 3 Positive MASSBANK 282.16 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C17H19N3O DAWYIZBOUQIVNX-UHFFFAOYSA-N DAWYIZBOUQIVNX N/A N/A N/A Tyrosine alkaloids Isoquinoline alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005731683 CCMSLIB00004693620 22056 spectra_filtered.mgf GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.948108 1358300.0 0 0.301212 15 0.00012207 405.264 1 temp/spectra_filtered.mgf22056 1 Lovastatin N/A ESI-QFT isolated MoNA MoNA:VF-NPL-QEHF002557 [M+H]+ 405.264 0.0 1 N/A N/A CC[C@H](C)C(=O)O[C@H]1C[C@@H](C)C=C2C=C[C@H](C)[C@H](CC[C@@H]3C[C@@H](O)CC(=O)O3)[C@H]21 InChI=1S/C24H36O5/c1-5-15(3)24(27)29-21-11-14(2)10-17-7-6-16(4)20(23(17)21)9-8-19-12-18(25)13-22(26)28-19/h6-7,10,14-16,18-21,23,25H,5,8-9,11-13H2,1-4H3/t14-,15-,16-,18+,19+,20-,21-,23-/m0/s1 N/A 3 positive MONA 405.264 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C24H36O5 PCZOHLXUXFIOCF-BXMDZJJMSA-N PCZOHLXUXFIOCF Organoheterocyclic compounds Lactones Delta valerolactones Cyclic polyketides Monacolins and Monacolin derivatives Polyketides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00004693620 CCMSLIB00005777092 18266 spectra_filtered.mgf GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.947824 5253800.0 0 6.994 6 0.00210571 301.072 1 temp/spectra_filtered.mgf18266 1 Massbank:AU155703 Temazepam|7-chloro-3-hydroxy-1-methyl-5-phenyl-3H-1,4-benzodiazepin-2-one ESI qTof Isolated Massbank Massbank M+H 301.074 0.0 1 846-50-4 N/A CN1C2=C(C=C(Cl)C=C2)C(=NC(O)C1=O)C1=CC=CC=C1 1S/C16H13ClN2O2/c1-19-13-8-7-11(17)9-12(13)14(18-15(20)16(19)21)10-5-3-2-4-6-10/h2-9,15,20H,1H3 N/A 3 Positive MASSBANK 301.074 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C16H13ClN2O2 SEQDDYPDSLOBDC-UHFFFAOYSA-N SEQDDYPDSLOBDC Organoheterocyclic compounds Benzodiazepines 1,4-benzodiazepines Anthranilic acid alkaloids Benzodiazepine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005777092 CCMSLIB00000207350 10889 spectra_filtered.mgf GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.946673 21548000.0 0 2.44298 13 0.00183105 749.518 1 temp/spectra_filtered.mgf10889 1 Massbank:EA019009 Azithromycin|(2R,3S,4R,5R,8R,10R,11R,13S,14R)-11-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,4,10-trihydroxy-13-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl] ESI LC-ESI-ITFT Isolated Putative Massbank Match Massbank [M+H]+ 749.516 0.0 1 83905-01-5 N/A CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)C(C)[C@@H](O[C@@H]3O[C@H](C)C[C@@H]([C@H]3O)N(C)C)[C@](C)(O)C[C@@H](C)CN(C)[C@H](C)[C@@H](O)[C@]1(C)O 1S/C38H72N2O12/c1-15-27-38(10,46)31(42)24(6)40(13)19-20(2)17-36(8,45)33(52-35-29(41)26(39(11)12)16-21(3)48-35)22(4)30(23(5)34(44)50-27)51-28-18-37(9,47-14)32(43)25(7)49-28/h20-33,35,41-43,45-46H,15-19H2,1-14H3/t20-,21-,22?,23-,24-,25+,26+,27-,28+,29-,30+,31-,32+,33-,35+,36-,37-,38-/m1/s1 N/A 3 Positive MASSBANK 749.516 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C38H72N2O12 MQTOSJVFKKJCRP-OHJWJPDZSA-N MQTOSJVFKKJCRP Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates Macrolides Erythromycins Polyketides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000207350 CCMSLIB00003136956 35796 spectra_filtered.mgf GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.946535 1164100.0 0 1.77286 8 0.0010376 585.27 1 temp/spectra_filtered.mgf35796 1 Spectral Match to Bilirubin from METLIN LC-ESI qTof Isolated Data from Pieter Dorrestein Data deposited by daniel M+H 585.269 584.263 1 635-65-4 N/A CC1=C(NC(=C1CCC(=O)O)CC2=C(C(=C(N2)/C=C\3/C(=C(C(=O)N3)C)C=C)C)CCC(=O)O)/C=C\4/C(=C(C(=O)N4)C=C)C InChI=1S/C33H36N4O6/c1-7-20-19(6)32(42)37-27(20)14-25-18(5)23(10-12-31(40)41)29(35-25)15-28-22(9-11-30(38)39)17(4)24(34-28)13-26-16(3)21(8-2)33(43)36-26/h7-8,13-14,34-35H,1-2,9-12,15H2,3-6H3,(H,36,43)(H,37,42)(H,38,39)(H,40,41)/b26-13-,27-14- N/A 3 Positive GNPS-NIST14-MATCHES 585.269 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C33H36N4O6 BPYKTIZUTYGOLE-IFADSCNNSA-N BPYKTIZUTYGOLE Organoheterocyclic compounds Tetrapyrroles and derivatives Bilirubins Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003136956 CCMSLIB00000078381 13269 spectra_filtered.mgf GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.946299 1761000000.0 0 2.37336 13 0.0012207 514.334 1 temp/spectra_filtered.mgf13269 1 Maraviroc LC-ESI qTof Commercial Dorrestein Garg_Neha [M+H] 514.335 513.328 1 """376348-65-1, 674782-29-7""" N/A C1=CC=CC(=C1)[C@H](CCN2C3CCC2CC(C3)N4C(=NN=C4C(C)C)C)NC(C5CCC(CC5)(F)F)=O InChI=1S/C29H41F2N5O/c1-19(2)27-34-33-20(3)36(27)25-17-23-9-10-24(18-25)35(23)16-13-26(21-7-5-4-6-8-21)32-28(37)22-11-14-29(30,31)15-12-22/h4-8,19,22-26H,9-18H2,1-3H3,(H,32,37)/t23?,24?,25?,26-/m0/s1 N/A 1 Positive GNPS-SELLECKCHEM-FDA-PART2 514.335 UPDATE-SINGLE-ANNOTATED-GOLD Gold C29H41F2N5O GSNHKUDZZFZSJB-ILVMPNSOSA-N GSNHKUDZZFZSJB N/A N/A N/A Ornithine alkaloids Tropane alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000078381 CCMSLIB00013651942 19939 spectra_filtered.mgf GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.94617 2340100.0 0 8.82009 16 0.0039978 453.257 1 temp/spectra_filtered.mgf19939 1 """related spectra of 'valsartan (Delta Mass:17.03)', 'valsartan (Delta Mass:17.03)'""" LC-ESI Orbitrap Crude Pieter Dorrestein Nina Zhao M+H 453.261 0.0 1 N/A N/A N/A N/A N/A 3 Positive PRIVATE-USER 453.261 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze N/A N/A N/A N/A N/A N/A N/A N/A N/A mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013651942 CCMSLIB00005773276 5025 spectra_filtered.mgf GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.945959 1040400.0 0 8.32324 7 0.0019989 240.161 1 temp/spectra_filtered.mgf5025 1 Massbank:AU110002 Salbutamol|4-[2-(tert-butylamino)-1-hydroxyethyl]-2-(hydroxymethyl)phenol ESI qTof Isolated Massbank Massbank M+H 240.159 0.0 1 35763-26-9 N/A CC(C)(C)NCC(c1ccc(c(c1)CO)O)O 1S/C13H21NO3/c1-13(2,3)14-7-12(17)9-4-5-11(16)10(6-9)8-15/h4-6,12,14-17H,7-8H2,1-3H3 N/A 3 Positive MASSBANK 240.159 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C13H21NO3 NDAUXUAQIAJITI-UHFFFAOYSA-N NDAUXUAQIAJITI Benzenoids Benzene and substituted derivatives Benzyl alcohols Tyrosine alkaloids Phenylethylamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005773276 CCMSLIB00005464403 1924 spectra_filtered.mgf GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.945438 2717100.0 0 0.733923 2 0.000213623 291.07 1 temp/spectra_filtered.mgf1924 1 INOSINE ESI Orbitrap Commercial Dorrestein Kelly Weldon M+Na 291.07 268.081 1 58-63-9 N/A OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)N1C=NC2=C1N=CNC2=O """InChI=1S/C10H12N4O5/c15-1-4-6(16)7(17)10(19-4)14-3-13-5-8(14)11-2-12-9(5)18/h2-4,6-7,10,15-17H,1H2,(H,11,12,18)/t4-,6-,7-,10-/m1/s1""" N/A 1 Positive GNPS-MSMLS 291.07 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H12N4O5 UGQMRVRMYYASKQ-KQYNXXCUSA-N UGQMRVRMYYASKQ N/A N/A N/A Nucleosides Purine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464403 CCMSLIB00013654550 16003 spectra_filtered.mgf GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.945423 5235300.0 0 0.82939 6 0.000274658 331.157 1 temp/spectra_filtered.mgf16003 1 related spectra of 'Hydroxyzine 2HCl (Delta Mass:-44.026)' LC-ESI Orbitrap Crude Pieter Dorrestein Nina Zhao M+H 331.157 0.0 1 N/A N/A N/A N/A N/A 3 Positive PRIVATE-USER 331.157 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze N/A N/A N/A N/A N/A N/A N/A N/A N/A mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013654550 CCMSLIB00010139049 1951 spectra_filtered.mgf GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.945353 46420000.0 0 0.674889 5 0.000152588 226.093 1 temp/spectra_filtered.mgf1951 1 Acyclovir ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 226.093 225.086 1 N/A N/A Nc1nc2c(ncn2COCCO)c(=O)[nH]1 """InChI=1S/C8H11N5O3/c9-8-11-6-5(7(15)12-8)10-3-13(6)4-16-2-1-14/h3,14H,1-2,4H2,(H3,9,11,12,15)""" MKUXAQIIEYXACX-UHFFFAOYSA-N 3 Positive MCE-DRUG 226.093 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C8H11N5O3 MKUXAQIIEYXACX-UHFFFAOYSA-N MKUXAQIIEYXACX Organoheterocyclic compounds Imidazopyrimidines Purines and purine derivatives Pseudoalkaloids pteridine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010139049 CCMSLIB00005884517 8982 spectra_filtered.mgf GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.945232 747600.0 0 1.61834 12 0.000610352 377.145 1 temp/spectra_filtered.mgf8982 1 RIBOFLAVIN - 40.0 eV ESI Orbitrap Isolated Madeleine Ernst Anna Abrahamsson M+H 377.146 0.0 1 83-88-5 N/A CC1=C(C)C=C2N(C[C@H](O)[C@H](O)[C@H](O)CO)C3=NC(=O)NC(=O)C3=NC2=C1 InChI=1S/C17H20N4O6/c1-7-3-9-10(4-8(7)2)21(5-11(23)14(25)12(24)6-22)15-13(18-9)16(26)20-17(27)19-15/h3-4,11-12,14,22-25H,5-6H2,1-2H3,(H,20,26,27)/t11-,12+,14-/m0/s1 N/A 1 Positive GNPS-LIBRARY 377.146 UPDATE-SINGLE-ANNOTATED-GOLD Gold C17H20N4O6 AUNGANRZJHBGPY-SCRDCRAPSA-N AUNGANRZJHBGPY Organoheterocyclic compounds Pteridines and derivatives Alloxazines and isoalloxazines Pseudoalkaloids pteridine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005884517 CCMSLIB00005775046 22731 spectra_filtered.mgf GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.945 52098000.0 0 0.873084 16 0.000488281 559.26 1 temp/spectra_filtered.mgf22731 1 Massbank:AU112904 Atorvastatin|atorvastatin|(3R,5R)-7-[2-(4-fluorophenyl)-3-phenyl-4-(phenylcarbamoyl)-5-propan-2-ylpyrrol-1-yl]-3,5-dihydroxyheptanoic acid ESI qTof Isolated Massbank Massbank M+H 559.26 0.0 1 134523-00-5 N/A CC(C)c1c(c(c(n1CC[C@H](C[C@H](CC(=O)O)O)O)c2ccc(cc2)F)c3ccccc3)/C(=N/c4ccccc4)/O 1S/C33H35FN2O5/c1-21(2)31-30(33(41)35-25-11-7-4-8-12-25)29(22-9-5-3-6-10-22)32(23-13-15-24(34)16-14-23)36(31)18-17-26(37)19-27(38)20-28(39)40/h3-16,21,26-27,37-38H,17-20H2,1-2H3,(H,35,41)(H,39,40)/t26-,27-/m1/s1 N/A 3 Positive MASSBANK 559.26 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C33H35FN2O5 XUKUURHRXDUEBC-KAYWLYCHSA-N XUKUURHRXDUEBC Organoheterocyclic compounds Pyrroles Substituted pyrroles mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005775046 CCMSLIB00010114177 3784 spectra_filtered.mgf GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.944865 699000.0 0 1.49664 2 0.000396729 265.079 1 temp/spectra_filtered.mgf3784 1 thymidine CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+Na 265.079 0.0 1 N/A N/A Cc1cn(C2CC(O)C(CO)O2)c(=O)nc1O """InChI=1S/C10H14N2O5/c1-5-3-12(10(16)11-9(5)15)8-2-6(14)7(4-13)17-8/h3,6-8,13-14H,2,4H2,1H3,(H,11,15,16)/t6-,7+,8+/m0/s1""" N/A 3 Positive BERKELEY-LAB 265.079 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H14N2O5 IQFYYKKMVGJFEH-UHFFFAOYSA-N IQFYYKKMVGJFEH Nucleosides, nucleotides, and analogues Pyrimidine nucleosides Pyrimidine 2'-deoxyribonucleosides Nucleosides Pyrimidine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010114177 CCMSLIB00003136870 28324 spectra_filtered.mgf GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.94468 6107000.0 0 0.0 11 0.0 283.263 1 temp/spectra_filtered.mgf28324 1 Spectral Match to Elaidic acid from NIST14 ESI QqQ Isolated Data from Gabriel Haddad Data deposited by mjmeehan M+H 283.263 0.0 1 112798 N/A N/A N/A N/A 3 Positive GNPS-NIST14-MATCHES 283.263 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze N/A N/A N/A N/A N/A N/A N/A N/A N/A mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003136870 CCMSLIB00005773820 19863 spectra_filtered.mgf GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.944628 179960000.0 0 11.0532 14 0.00482178 436.229 1 temp/spectra_filtered.mgf19863 1 Massbank:AU111202 Valsartan|(2S)-3-methyl-2-[pentanoyl-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]amino]butanoic acid ESI qTof Isolated Massbank Massbank M+H 436.234 0.0 1 137862-53-4 N/A CCCCC(=O)N(Cc1ccc(cc1)c2ccccc2c3n[nH]nn3)[C@@H](C(C)C)C(=O)O 1S/C24H29N5O3/c1-4-5-10-21(30)29(22(16(2)3)24(31)32)15-17-11-13-18(14-12-17)19-8-6-7-9-20(19)23-25-27-28-26-23/h6-9,11-14,16,22H,4-5,10,15H2,1-3H3,(H,31,32)(H,25,26,27,28)/t22-/m0/s1 N/A 3 Positive MASSBANK 436.234 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C24H29N5O3 ACWBQPMHZXGDFX-QFIPXVFZSA-N ACWBQPMHZXGDFX Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005773820 CCMSLIB00013652853 14540 spectra_filtered.mgf GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.944232 15192000.0 0 0.406702 21 0.000244141 600.294 1 temp/spectra_filtered.mgf14540 1 related spectra of 'ethyl 3-[[2-[[4-(n'-hexoxycarbonylcarbamimidoyl)anilino]methyl]-1-methylbenzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoate (Delta Mass:-28.03)' LC-ESI Orbitrap Crude Pieter Dorrestein Nina Zhao M+H 600.293 0.0 1 N/A N/A N/A N/A N/A 3 Positive PRIVATE-USER 600.293 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze N/A N/A N/A N/A N/A N/A N/A N/A N/A mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013652853 CCMSLIB00010136617 38235 spectra_filtered.mgf GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.944161 197000.0 0 0.600672 5 0.00012207 203.223 1 temp/spectra_filtered.mgf38235 1 spermine ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 203.223 202.216 1 N/A N/A NCCCNCCCCNCCCN """InChI=1S/C10H26N4/c11-5-3-9-13-7-1-2-8-14-10-4-6-12/h13-14H,1-12H2""" PFNFFQXMRSDOHW-UHFFFAOYSA-N 3 Positive MCE-DRUG 203.223 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H26N4 PFNFFQXMRSDOHW-UHFFFAOYSA-N PFNFFQXMRSDOHW Organic nitrogen compounds Organonitrogen compounds Amines Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010136617 CCMSLIB00010103212 465 spectra_filtered.mgf GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.944161 5115000.0 0 2.29352 6 132.053 133.06 2 temp/spectra_filtered.mgf465 1 thiamine CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H] 133.06 0.0 1 N/A N/A Cc1ncc(C[n+]2csc(CCO)c2C)c(=N)[nH]1 """InChI=1S/C12H17N4OS/c1-8-11(3-4-17)18-7-16(8)6-10-5-14-9(2)15-12(10)13/h5,7,17H,3-4,6H2,1-2H3,(H2,13,14,15)/q+1""" N/A 3 Positive BERKELEY-LAB 133.06 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze N/A JZRWCGZRTZMZEH-UHFFFAOYSA-N JZRWCGZRTZMZEH Organoheterocyclic compounds Diazines Pyrimidines and pyrimidine derivatives N/A N/A N/A mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010103212 CCMSLIB00005776377 9253 spectra_filtered.mgf GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.942923 78570000.0 0 4.71898 9 0.00170898 362.149 1 temp/spectra_filtered.mgf9253 1 Massbank:AU103303 Ofloxacin|7-fluoro-2-methyl-6-(4-methylpiperazin-1-yl)-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid ESI qTof Isolated Massbank Massbank M+H 362.151 0.0 1 82419-36-1 N/A CC1COC2=C3N1C=C(C(O)=O)C(=O)C3=CC(F)=C2N1CCN(C)CC1 1S/C18H20FN3O4/c1-10-9-26-17-14-11(16(23)12(18(24)25)8-22(10)14)7-13(19)15(17)21-5-3-20(2)4-6-21/h7-8,10H,3-6,9H2,1-2H3,(H,24,25) N/A 3 Positive MASSBANK 362.151 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C18H20FN3O4 GSDSWSVVBLHKDQ-UHFFFAOYSA-N GSDSWSVVBLHKDQ Organoheterocyclic compounds Quinolines and derivatives Quinoline carboxylic acids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005776377 CCMSLIB00013646585 25206 spectra_filtered.mgf GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.942558 524800.0 0 8.94325 20 0.00512695 573.282 1 temp/spectra_filtered.mgf25206 1 related spectra of 'atorvastatin (Delta Mass:14.02)' LC-ESI Orbitrap Crude Pieter Dorrestein Nina Zhao M+H 573.276 0.0 1 N/A N/A N/A N/A N/A 3 Positive PRIVATE-USER 573.276 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze N/A N/A N/A N/A N/A N/A N/A N/A N/A mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013646585 CCMSLIB00013654697 12389 spectra_filtered.mgf GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.942023 1949700.0 0 18.8573 8 0.00869751 461.237 1 temp/spectra_filtered.mgf12389 1 """related spectra of 'Massbank:AU209410 Irbesartan|2-butyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,3-diazaspiro[4.4]non-1-en-4-one (Delta Mass:31.99)'""" LC-ESI Orbitrap Crude Pieter Dorrestein Nina Zhao M+H 461.228 0.0 1 N/A N/A N/A N/A N/A 3 Positive PRIVATE-USER 461.228 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze N/A N/A N/A N/A N/A N/A N/A N/A N/A mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013654697 CCMSLIB00013642522 16777 spectra_filtered.mgf GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.941663 739400000.0 0 1.15545 31 0.000915527 792.357 1 temp/spectra_filtered.mgf16777 1 related spectra of 'cobicistat (Delta Mass:15.99)' LC-ESI Orbitrap Crude Pieter Dorrestein Nina Zhao M+H 792.356 0.0 1 N/A N/A N/A N/A N/A 3 Positive PRIVATE-USER 792.356 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze N/A N/A N/A N/A N/A N/A N/A N/A N/A mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013642522 CCMSLIB00013654618 10271 spectra_filtered.mgf GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.941479 51820000.0 0 3.90853 12 0.00109863 281.085 1 temp/spectra_filtered.mgf10271 1 """related spectra of 'Massbank:AU100806 Sulfamethazine|4-amino-N-(4,6-dimethylpyrimidin-2-yl)benzenesulfonamide (Delta Mass:1.993)'""" LC-ESI Orbitrap Crude Pieter Dorrestein Nina Zhao M+H 281.086 0.0 1 N/A N/A N/A N/A N/A 3 Positive PRIVATE-USER 281.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze N/A N/A N/A N/A N/A N/A N/A N/A N/A mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013654618 CCMSLIB00005734048 20602 spectra_filtered.mgf GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.940599 98380000.0 0 0.333987 13 0.000183105 548.242 1 temp/spectra_filtered.mgf20602 1 Massbank:EQ301602 Darunavir|N-[(1S,2R)-1-benzyl-2-hydroxy-3-[isobutyl(sulfanilyl)amino]propyl]carbamic acid [(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] ester ESI Hybrid FT Isolated Massbank Massbank M+H 548.242 0.0 1 206361-99-1 N/A CC(C)CN(CC(C(CC1=CC=CC=C1)NC(=O)OC2COC3C2CCO3)O)S(=O)(=O)C4=CC=C(C=C4)N 1S/C27H37N3O7S/c1-18(2)15-30(38(33,34)21-10-8-20(28)9-11-21)16-24(31)23(14-19-6-4-3-5-7-19)29-27(32)37-25-17-36-26-22(25)12-13-35-26/h3-11,18,22-26,31H,12-17,28H2,1-2H3,(H,29,32)/t22-,23-,24+,25-,26+/m0/s1 N/A 3 Positive MASSBANK 548.242 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C27H37N3O7S CJBJHOAVZSMMDJ-UHFFFAOYSA-N CJBJHOAVZSMMDJ Benzenoids Benzene and substituted derivatives Benzenesulfonamides Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005734048 CCMSLIB00013655193 15881 spectra_filtered.mgf GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.940187 74860000.0 0 12.0802 6 0.00372314 308.205 1 temp/spectra_filtered.mgf15881 1 related spectra of 'Spectral Match to Terbinafine from NIST14 (Delta Mass:15.995)' LC-ESI Orbitrap Crude Pieter Dorrestein Nina Zhao M+H 308.201 0.0 1 N/A N/A N/A N/A N/A 3 Positive PRIVATE-USER 308.201 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze N/A N/A N/A N/A N/A N/A N/A N/A N/A mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013655193 CCMSLIB00005883790 7798 spectra_filtered.mgf GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.940176 463500.0 0 1.19435 5 0.000198364 166.086 1 temp/spectra_filtered.mgf7798 1 L-PHENYLALANINE - 20.0 eV ESI Orbitrap Isolated Madeleine Ernst Anna Abrahamsson M+H 166.086 0.0 1 63-91-2 N/A N[C@@H](CC1=CC=CC=C1)C(O)=O InChI=1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12)/t8-/m0/s1 N/A 1 Positive GNPS-LIBRARY 166.086 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H11NO2 COLNVLDHVKWLRT-QMMMGPOBSA-N COLNVLDHVKWLRT Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005883790 CCMSLIB00010152607 751 spectra_filtered.mgf GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.940111 120570000.0 0 0.351892 3 4.57764e-05 130.086 1 temp/spectra_filtered.mgf751 1 cycloleucine (Chimeric precursor selection) ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 130.086 129.079 1 N/A N/A NC1(C(=O)O)CCCC1 """InChI=1S/C6H11NO2/c7-6(5(8)9)3-1-2-4-6/h1-4,7H2,(H,8,9)""" NILQLFBWTXNUOE-UHFFFAOYSA-N 3 Positive MCE-DRUG 130.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C6H11NO2 NILQLFBWTXNUOE-UHFFFAOYSA-N NILQLFBWTXNUOE Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010152607 CCMSLIB00005734048 17888 spectra_filtered.mgf GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.939928 59462000.0 0 4.89847 14 0.00268555 548.239 1 temp/spectra_filtered.mgf17888 1 Massbank:EQ301602 Darunavir|N-[(1S,2R)-1-benzyl-2-hydroxy-3-[isobutyl(sulfanilyl)amino]propyl]carbamic acid [(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] ester ESI Hybrid FT Isolated Massbank Massbank M+H 548.242 0.0 1 206361-99-1 N/A CC(C)CN(CC(C(CC1=CC=CC=C1)NC(=O)OC2COC3C2CCO3)O)S(=O)(=O)C4=CC=C(C=C4)N 1S/C27H37N3O7S/c1-18(2)15-30(38(33,34)21-10-8-20(28)9-11-21)16-24(31)23(14-19-6-4-3-5-7-19)29-27(32)37-25-17-36-26-22(25)12-13-35-26/h3-11,18,22-26,31H,12-17,28H2,1-2H3,(H,29,32)/t22-,23-,24+,25-,26+/m0/s1 N/A 3 Positive MASSBANK 548.242 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C27H37N3O7S CJBJHOAVZSMMDJ-UHFFFAOYSA-N CJBJHOAVZSMMDJ Benzenoids Benzene and substituted derivatives Benzenesulfonamides Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005734048 CCMSLIB00006115380 21201 spectra_filtered.mgf GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.939867 5898000.0 0 6.16071 9 0.00250244 406.191 1 temp/spectra_filtered.mgf21201 1 enclomifene - 40.0 eV ESI Orbitrap Isolated PI Data Collector M+H 406.194 0.0 1 N/A CCN(CC)CCOc1ccc(cc1)/C(=C(\c2ccccc2)/Cl)/c3ccccc3 InChI=1S/C26H28ClNO/c1-3-28(4-2)19-20-29-24-17-15-22(16-18-24)25(21-11-7-5-8-12-21)26(27)23-13-9-6-10-14-23/h5-18H,3-4,19-20H2,1-2H3/b26-25+ N/A 1 Positive BIRMINGHAM-UHPLC-MS-POS 406.194 UPDATE-SINGLE-ANNOTATED-GOLD Gold C26H28ClNO GKIRPKYJQBWNGO-OCEACIFDSA-N GKIRPKYJQBWNGO N/A N/A N/A Flavonoids Chalcones Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006115380 CCMSLIB00013650855 21948 spectra_filtered.mgf GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.939766 56400.0 0 2.81627 4 0.00146484 520.138 1 temp/spectra_filtered.mgf21948 1 """related spectra of 'amiodarone (Delta Mass:-125.90)', 'amiodarone (Delta Mass:-125.90)'""" LC-ESI Orbitrap Crude Pieter Dorrestein Nina Zhao M+H 520.136 0.0 1 N/A N/A N/A N/A N/A 3 Positive PRIVATE-USER 520.136 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze N/A N/A N/A N/A N/A N/A N/A N/A N/A mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013650855 CCMSLIB00013645824 6056 spectra_filtered.mgf GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.939571 829700.0 0 27.0373 10 0.00927734 343.123 1 temp/spectra_filtered.mgf6056 1 related spectra of 'clozapine (Delta Mass:15.99)' LC-ESI Orbitrap Crude Pieter Dorrestein Nina Zhao M+H 343.132 0.0 1 N/A N/A N/A N/A N/A 3 Positive PRIVATE-USER 343.132 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze N/A N/A N/A N/A N/A N/A N/A N/A N/A mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013645824 CCMSLIB00013655041 8659 spectra_filtered.mgf GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.939445 3185000.0 0 7.37957 5 0.00228882 310.158 1 temp/spectra_filtered.mgf8659 1 """related spectra of 'Ondansetron aka 9-methyl-3-[(2-methylimidazol-1-yl)methyl]-2,3-dihydro-1H-carbazol-4-one (Delta Mass:15.995)'""" LC-ESI Orbitrap Crude Pieter Dorrestein Nina Zhao M+H 310.156 0.0 1 N/A N/A N/A N/A N/A 3 Positive PRIVATE-USER 310.156 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze N/A N/A N/A N/A N/A N/A N/A N/A N/A mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013655041 CCMSLIB00003139908 3788 spectra_filtered.mgf GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.9387 685900.0 0 1.44666 5 0.000701904 485.187 1 temp/spectra_filtered.mgf3788 1 Spectral Match to Thymidine from NIST14 ESI Q-TOF Isolated Data from Pieter Dorrestein Data deposited by daniel 2M+H 485.188 0.0 1 50895 N/A N/A N/A N/A 3 Positive GNPS-NIST14-MATCHES 485.188 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze N/A N/A N/A N/A N/A N/A N/A N/A N/A mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003139908 CCMSLIB00013646484 23724 spectra_filtered.mgf GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.938426 2509400.0 0 4.75853 18 0.00201416 423.272 1 temp/spectra_filtered.mgf23724 1 """related spectra of 'simvastatin (Delta Mass:3.99)', 'lovastatin (Delta Mass:18.01)', 'lovastatin (Delta Mass:0.98)', 'simvastatin (Delta Mass:-14.02)', 'lovastatin (Delta Mass:-27.05)'""" LC-ESI Orbitrap Crude Pieter Dorrestein Nina Zhao M+H 423.274 0.0 1 N/A N/A N/A N/A N/A 3 Positive PRIVATE-USER 423.274 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze N/A N/A N/A N/A N/A N/A N/A N/A N/A mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013646484 CCMSLIB00005776867 28747 spectra_filtered.mgf GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.937003 3991900.0 0 0.832935 18 0.000488281 586.218 1 temp/spectra_filtered.mgf28747 1 Massbank:AU274504 Montelukast|UCHDWCPVSPXUMX-UHFFFAOYSA-N|2-[1-[[1-[3-[2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-3-[2-(2-hydroxypropan-2-yl)phenyl]propyl]sulfanylmethyl]cyclopropyl]acetic acid ESI qTof Isolated Massbank Massbank M+H 586.218 0.0 1 N/A N/A CC(C)(O)C1=CC=CC=C1CCC(SCC1(CC(O)=O)CC1)C1=CC=CC(C=CC2=NC3=C(C=CC(Cl)=C3)C=C2)=C1 1S/C35H36ClNO3S/c1-34(2,40)30-9-4-3-7-25(30)13-17-32(41-23-35(18-19-35)22-33(38)39)27-8-5-6-24(20-27)10-15-29-16-12-26-11-14-28(36)21-31(26)37-29/h3-12,14-16,20-21,32,40H,13,17-19,22-23H2,1-2H3,(H,38,39) N/A 3 Positive MASSBANK 586.218 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C35H36ClNO3S UCHDWCPVSPXUMX-UHFFFAOYSA-N UCHDWCPVSPXUMX N/A N/A N/A mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005776867 CCMSLIB00005743341 11215 spectra_filtered.mgf GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.936942 304900.0 0 1.62843 6 0.000289917 178.035 1 temp/spectra_filtered.mgf11215 1 Massbank:PR303475 1-Isothiocyanato-4-(methylsulfinyl)-butane ESI qTof Isolated Massbank Massbank M+H 178.035 0.0 1 N/A N/A CS(=O)CCCCN=C=S 1S/C6H11NOS2/c1-10(8)5-3-2-4-7-6-9/h2-5H2,1H3 N/A 3 Positive MASSBANK 178.035 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C6H11NOS2 SUVMJBTUFCVSAD-UHFFFAOYSA-N SUVMJBTUFCVSAD N/A N/A N/A mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005743341 CCMSLIB00005777221 17018 spectra_filtered.mgf GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.936214 11555000.0 0 3.03018 6 0.00088501 292.066 1 temp/spectra_filtered.mgf17018 1 Massbank:AU156603 Norsertraline|Desmethylsertraline|(1S,4S)-4-(3,4-dichlorophenyl)-1,2,3,4-tetrahydronaphthalen-1-amine ESI qTof Isolated Massbank Massbank M+H 292.065 0.0 1 87857-41-8 N/A N[C@H]1CC[C@@H](C2=CC(Cl)=C(Cl)C=C2)C2=CC=CC=C12 1S/C16H15Cl2N/c17-14-7-5-10(9-15(14)18)11-6-8-16(19)13-4-2-1-3-12(11)13/h1-5,7,9,11,16H,6,8,19H2/t11-,16-/m0/s1 N/A 3 Positive MASSBANK 292.065 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C16H15Cl2N SRPXSILJHWNFMK-ZBEGNZNMSA-N SRPXSILJHWNFMK N/A N/A N/A Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005777221 CCMSLIB00004696863 1906 spectra_filtered.mgf GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.936173 6780700.0 0 0.363147 4 9.15527e-05 252.109 1 temp/spectra_filtered.mgf1906 1 cordycepin N/A ESI-QFT isolated MoNA MoNA:VF-NPL-QEHF005800 [M+H]+ 252.109 0.0 1 N/A N/A Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)C[C@H]1O InChI=1S/C10H13N5O3/c11-8-7-9(13-3-12-8)15(4-14-7)10-6(17)1-5(2-16)18-10/h3-6,10,16-17H,1-2H2,(H2,11,12,13)/t5-,6+,10+/m0/s1 N/A 3 positive MONA 252.109 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H13N5O3 OFEZSBMBBKLLBJ-BAJZRUMYSA-N OFEZSBMBBKLLBJ Nucleosides, nucleotides, and analogues Purine nucleosides Purine 3'-deoxyribonucleosides Nucleosides Purine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00004696863 CCMSLIB00010133244 2485 spectra_filtered.mgf GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.935945 1227000.0 0 15.9649 8 0.00375366 235.115 1 temp/spectra_filtered.mgf2485 1 Cyclo(-His-Pro) ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 235.119 234.112 1 N/A N/A O=C1N[C@@H](Cc2cnc[nH]2)C(=O)N2CCC[C@@H]12 """InChI=1S/C11H14N4O2/c16-10-9-2-1-3-15(9)11(17)8(14-10)4-7-5-12-6-13-7/h5-6,8-9H,1-4H2,(H,12,13)(H,14,16)/t8-,9-/m0/s1""" NAKUGCPAQTUSBE-IUCAKERBSA-N 3 Positive MCE-DRUG 235.119 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H14N4O2 NAKUGCPAQTUSBE-IUCAKERBSA-N NAKUGCPAQTUSBE Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010133244 CCMSLIB00005465729 16739 spectra_filtered.mgf GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.935801 35170000.0 0 0.0746533 18 6.10352e-05 817.582 1 temp/spectra_filtered.mgf16739 1 """(4R)-4-((3R,5S,7S,8R,9S,10S,12R,13R,17R)-3,7,12-trihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoic acid""" ESI qTof crude Dorrestein Emily Gentry 2M+H 817.582 408.288 1 [H][C@]1([C@]2(C)[C@H](O)C[C@@]3([H])[C@@]1([H])[C@@H](O)C[C@@]4([H])[C@]3(C)CC[C@@H](O)C4)CC[C@@H]2[C@@H](CCC(O)=O)C """InChI=1S/C24H40O5/c1-13(4-7-21(28)29)16-5-6-17-22-18(12-20(27)24(16,17)3)23(2)9-8-15(25)10-14(23)11-19(22)26/h13-20,22,25-27H,4-12H2,1-3H3,(H,28,29)/t13-,14+,15-,16-,17+,18+,19+,20-,22+,23+,24-/m1/s1""" N/A 1 Positive BILELIB19 817.582 UPDATE-SINGLE-ANNOTATED-GOLD Gold C24H40O5 BHQCQFFYRZLCQQ-BJOVICNYSA-N BHQCQFFYRZLCQQ Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005465729 CCMSLIB00000078184 24077 spectra_filtered.mgf GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.935305 19931000.0 0 0.962411 6 0.000305176 317.095 1 temp/spectra_filtered.mgf24077 1 Febuxostat (Uloric) LC-ESI qTof Commercial Dorrestein Garg_Neha [M+H] 317.095 316.088 1 """144060-53-7, 1140907-13-6 (sodium salt)""" N/A C1(=C(C=CC(=C1)C2SC(=C(N=2)C)C(O)=O)OCC(C)C)C#N InChI=1S/C16H16N2O3S/c1-9(2)8-21-13-5-4-11(6-12(13)7-17)15-18-10(3)14(22-15)16(19)20/h4-6,9H,8H2,1-3H3,(H,19,20) N/A 1 Positive GNPS-SELLECKCHEM-FDA-PART2 317.095 UPDATE-SINGLE-ANNOTATED-GOLD Gold C16H19NO3S BQSJTQLCZDPROO-UHFFFAOYSA-N BQSJTQLCZDPROO Organoheterocyclic compounds Azoles Thiazoles Alkaloids|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000078184 CCMSLIB00013652929 22611 spectra_filtered.mgf GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.935236 3660400.0 0 0.346157 16 0.000244141 705.289 1 temp/spectra_filtered.mgf22611 1 """related spectra of 'ritonavir (Delta Mass:-16.03)', 'ritonavir (Delta Mass:-16.03)'""" LC-ESI Orbitrap Crude Pieter Dorrestein Nina Zhao M+H 705.288 0.0 1 N/A N/A N/A N/A N/A 3 Positive PRIVATE-USER 705.288 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze N/A N/A N/A N/A N/A N/A N/A N/A N/A mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013652929 CCMSLIB00013650032 3270 spectra_filtered.mgf GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.935049 254000.0 0 2.59801 11 0.000701904 270.169 1 temp/spectra_filtered.mgf3270 1 related spectra of 'bisoprolol (Delta Mass:-56.06)' LC-ESI Orbitrap Crude Pieter Dorrestein Nina Zhao M+H 270.17 0.0 1 N/A N/A N/A N/A N/A 3 Positive PRIVATE-USER 270.17 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze N/A N/A N/A N/A N/A N/A N/A N/A N/A mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013650032 CCMSLIB00006680127 15031 spectra_filtered.mgf GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.934647 15807000.0 0 11.5587 24 0.00616455 533.32 1 temp/spectra_filtered.mgf15031 1 TAUROCHOLIC ACID ESI Orbitrap isolated MoNA MoNA:MoNA038726 M+NH4 533.326 0.0 1 N/A N/A C[C@H](CC/C(=N/CCS(=O)(=O)O)/O)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@@H]([C@]12C)O)[C@@]4(C)CC[C@H](C[C@H]4C[C@H]3O)O """InChI=1S/C26H45NO7S/c1-15(4-7-23(31)27-10-11-35(32,33)34)18-5-6-19-24-20(14-22(30)26(18,19)3)25(2)9-8-17(28)12-16(25)13-21(24)29/h15-22,24,28-30H,4-14H2,1-3H3,(H,27,31)(H,32,33,34)/t15-,16+,17-,18-,19+,20+,21-,22+,24+,25+,26-/m1/s1""" N/A 3 positive MONA 533.326 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C26H45NO7S WBWWGRHZICKQGZ-HZAMXZRMSA-N WBWWGRHZICKQGZ Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids|Cholestane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006680127 CCMSLIB00005774333 13793 spectra_filtered.mgf GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.934198 77330000.0 0 9.40492 7 0.00350952 373.161 1 temp/spectra_filtered.mgf13793 1 Massbank:AU229002 Desacetyldiltiazem|(2S,3S)-5-[2-(dimethylamino)ethyl]-3-hydroxy-2-(4-methoxyphenyl)-2,3-dihydro-1,5-benzothiazepin-4-one ESI qTof Isolated Massbank Massbank M+H 373.158 0.0 1 4592-94-3 N/A CN(C)CCN1c2ccccc2S[C@H]([C@H](C1=O)O)c3ccc(cc3)OC 1S/C20H24N2O3S/c1-21(2)12-13-22-16-6-4-5-7-17(16)26-19(18(23)20(22)24)14-8-10-15(25-3)11-9-14/h4-11,18-19,23H,12-13H2,1-3H3/t18-,19+/m1/s1 N/A 3 Positive MASSBANK 373.158 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C20H24N2O3S NZHUXMZTSSZXSB-MOPGFXCFSA-N NZHUXMZTSSZXSB N/A N/A N/A Anthranilic acid alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005774333 CCMSLIB00013642460 17159 spectra_filtered.mgf GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.933967 46462000.0 0 0.110957 7 3.05176e-05 275.039 1 temp/spectra_filtered.mgf17159 1 related spectra of 'sertraline (Delta Mass:-17.03)' LC-ESI Orbitrap Crude Pieter Dorrestein Nina Zhao M+H 275.039 0.0 1 N/A N/A N/A N/A N/A 3 Positive PRIVATE-USER 275.039 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze N/A N/A N/A N/A N/A N/A N/A N/A N/A mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013642460 CCMSLIB00000221684 484 spectra_filtered.mgf GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.933854 16330000.0 0 5.01992 4 0.000602722 120.065 1 temp/spectra_filtered.mgf484 1 Massbank:PB000405 Threonine|2-amino-3-hydroxybutanoic acid ESI LC-ESI-QTOF Isolated Putative Massbank Match Massbank [M+H]+ 120.066 0.0 1 N/A N/A CC(C(C(=O)O)N)O 1S/C4H9NO3/c1-2(6)3(5)4(7)8/h2-3,6H,5H2,1H3,(H,7,8) N/A 3 Positive MASSBANK 120.066 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C4H9NO3 AYFVYJQAPQTCCC-UHFFFAOYSA-N AYFVYJQAPQTCCC Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000221684 CCMSLIB00004679246 14155 spectra_filtered.mgf GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.932634 4240000.0 0 4.70878 9 0.00128174 272.201 1 temp/spectra_filtered.mgf14155 1 Dextromethorphan LC-ESI qTof Commercial Pieter Dorrestein alan jarmusch M+H 272.202 0.0 0 125-71-3 CN1CCC23CCCCC2C1CC4=C3C=C(C=C4)OC InChI=1S/C18H25NO/c1-19-10-9-18-8-4-3-5-15(18)17(19)11-13-6-7-14(20-2)12-16(13)18/h6-7,12,15,17H,3-5,8-11H2,1-2H3/t15-,17+,18+/m1/s1 3 Positive GNPS-LIBRARY 272.202 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C18H25NO MKXZASYAUGDDCJ-UHFFFAOYSA-N MKXZASYAUGDDCJ N/A N/A N/A Tyrosine alkaloids Isoquinoline alkaloids|Morphinan alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00004679246 CCMSLIB00010135996 9557 spectra_filtered.mgf GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.932515 7768000.0 0 1.13619 11 0.000396729 349.176 1 temp/spectra_filtered.mgf9557 1 Enalaprilat ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 349.176 348.169 1 N/A N/A C[C@H](N[C@@H](CCc1ccccc1)C(=O)O)C(=O)N1CCC[C@H]1C(=O)O """InChI=1S/C18H24N2O5/c1-12(16(21)20-11-5-8-15(20)18(24)25)19-14(17(22)23)10-9-13-6-3-2-4-7-13/h2-4,6-7,12,14-15,19H,5,8-11H2,1H3,(H,22,23)(H,24,25)/t12-,14-,15-/m0/s1""" LZFZMUMEGBBDTC-QEJZJMRPSA-N 3 Positive MCE-DRUG 349.176 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C18H24N2O5 LZFZMUMEGBBDTC-QEJZJMRPSA-N LZFZMUMEGBBDTC Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010135996 CCMSLIB00013651900 13001 spectra_filtered.mgf GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.931974 7399000.0 0 10.7462 13 0.00415039 386.214 1 temp/spectra_filtered.mgf13001 1 """related spectra of 'cilostazol (Delta Mass:15.99)', 'cilostazol (Delta Mass:15.99)'""" LC-ESI Orbitrap Crude Pieter Dorrestein Nina Zhao M+H 386.218 0.0 1 N/A N/A N/A N/A N/A 3 Positive PRIVATE-USER 386.218 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze N/A N/A N/A N/A N/A N/A N/A N/A N/A mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013651900 CCMSLIB00003134650 17986 spectra_filtered.mgf GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.931493 78680000.0 0 13.4849 5 0.00430298 319.1 1 temp/spectra_filtered.mgf17986 1 Spectral Match to Phenolphthalein from NIST14 In-source CID API Isolated Data from System Wide MS course Data deposited by daniel M+H 319.096 0.0 1 77098 N/A N/A N/A N/A 3 Positive GNPS-NIST14-MATCHES 319.096 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze N/A N/A N/A N/A N/A N/A N/A N/A N/A mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003134650 CCMSLIB00000208641 10902 spectra_filtered.mgf GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.929807 45796000.0 0 13.6372 3 0.00579834 425.193 1 temp/spectra_filtered.mgf10902 1 Massbank:EA065710 Clindamycin|(2S,4R)-N-[2-chloranyl-1-[(2R,3R,4S,5R,6R)-6-methylsulfanyl-3,4,5-tris(oxidanyl)oxan-2-yl]propyl]-1-methyl-4-propyl-pyrrolidine-2-carboxamide ESI LC-ESI-ITFT Isolated Putative Massbank Match Massbank [M+H]+ 425.187 0.0 1 18323-44-9 N/A CCC[C@@H]1C[C@H](N(C1)C)C(=O)NC([C@@H]2[C@@H]([C@@H]([C@H]([C@H](O2)SC)O)O)O)C(C)Cl 1S/C18H33ClN2O5S/c1-5-6-10-7-11(21(3)8-10)17(25)20-12(9(2)19)16-14(23)13(22)15(24)18(26-16)27-4/h9-16,18,22-24H,5-8H2,1-4H3,(H,20,25)/t9?,10-,11+,12?,13+,14-,15-,16-,18-/m1/s1 N/A 3 Positive MASSBANK 425.187 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C18H33ClN2O5S KDLRVYVGXIQJDK-NOWPCOIGSA-N KDLRVYVGXIQJDK Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000208641 CCMSLIB00013653973 16454 spectra_filtered.mgf GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.929714 2455000.0 0 9.5377 14 0.00430298 451.151 1 temp/spectra_filtered.mgf16454 1 related spectra of 'aripiprazole (Delta Mass:3.00)' LC-ESI Orbitrap Crude Pieter Dorrestein Nina Zhao M+H 451.155 0.0 1 N/A N/A N/A N/A N/A 3 Positive PRIVATE-USER 451.155 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze N/A N/A N/A N/A N/A N/A N/A N/A N/A mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013653973 CCMSLIB00006680034 22798 spectra_filtered.mgf GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.929312 187800.0 0 1.78878 11 0.000610352 341.212 1 temp/spectra_filtered.mgf22798 1 CANRENONE ESI Orbitrap isolated MoNA MoNA:MoNA038782 M+H 341.211 0.0 1 N/A N/A C[C@@]12CCC(=O)C=C2C=C[C@@H]3[C@@H]1CC[C@@]4(C)[C@H]3CC[C@]54CCC(=O)O5 """InChI=1S/C22H28O3/c1-20-9-5-15(23)13-14(20)3-4-16-17(20)6-10-21(2)18(16)7-11-22(21)12-8-19(24)25-22/h3-4,13,16-18H,5-12H2,1-2H3/t16-,17+,18+,20+,21+,22-/m1/s1""" N/A 3 positive MONA 341.211 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C22H28O3 UJVLDDZCTMKXJK-WNHSNXHDSA-N UJVLDDZCTMKXJK Lipids and lipid-like molecules Steroids and steroid derivatives Steroid lactones Steroids Androstane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006680034 CCMSLIB00005738623 30416 spectra_filtered.mgf GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.928726 5654000.0 0 1.09291 11 0.000305176 279.232 1 temp/spectra_filtered.mgf30416 1 Massbank:RP030402 ?-linolenic acid|linolenic acid|(9Z,12Z,15Z)-octadeca-9,12,15-trienoic acid ESI qTof Isolated Massbank Massbank M+H 279.232 0.0 1 463-40-1 N/A CC/C=C\C/C=C\C/C=C\CCCCCCCC(=O)O 1S/C18H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h3-4,6-7,9-10H,2,5,8,11-17H2,1H3,(H,19,20)/b4-3-,7-6-,10-9- N/A 3 Positive MASSBANK 279.232 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C18H30O2 DTOSIQBPPRVQHS-PDBXOOCHSA-N DTOSIQBPPRVQHS Lipids and lipid-like molecules Fatty Acyls Lineolic acids and derivatives Fatty Acids and Conjugates Unsaturated fatty acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005738623 CCMSLIB00005465771 12820 spectra_filtered.mgf GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.928469 638400.0 0 5.55618 18 0.00286865 516.302 1 temp/spectra_filtered.mgf12820 1 """2-((R)-4-((3R,5S,7S,8R,9S,10S,12S,13R,14S,17R)-3,7,12-trihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanamido)ethane-1-sulfonic acid""" ESI qTof crude Dorrestein Emily Gentry M+H 516.299 515.292 1 C[C@@H]([C@H]1CC[C@]2([H])[C@]1(C)[C@@H](O)C[C@@]3([H])[C@@]2([H])[C@@H](O)C[C@@]4([H])[C@]3(C)CC[C@@H](O)C4)CCC(NCCS(O)(=O)=O)=O """InChI=1S/C26H45NO7S/c1-15(4-7-23(31)27-10-11-35(32,33)34)18-5-6-19-24-20(14-22(30)26(18,19)3)25(2)9-8-17(28)12-16(25)13-21(24)29/h15-22,24,28-30H,4-14H2,1-3H3,(H,27,31)(H,32,33,34)/t15-,16+,17-,18-,19+,20+,21+,22+,24+,25+,26-/m1/s1""" N/A 1 Positive BILELIB19 516.299 UPDATE-SINGLE-ANNOTATED-GOLD Gold C26H45NO7S WBWWGRHZICKQGZ-FREJXKSPSA-N WBWWGRHZICKQGZ Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005465771 CCMSLIB00000077086 21042 spectra_filtered.mgf GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.928427 1209200.0 0 10.7655 6 0.00421143 391.192 1 temp/spectra_filtered.mgf21042 1 Meclizine hydrochloride LC-ESI qTof Commercial Dorrestein Garg_Neha [M+H] 391.196 390.186 1 N/A N/A N/A Cc1cccc(CN2CCN(CC2)C(c3ccccc3)c4ccc(Cl)cc4)c1 N/A 1 Positive GNPS-NIH-CLINICALCOLLECTION2 391.196 UPDATE-SINGLE-ANNOTATED-GOLD Gold N/A N/A N/A N/A N/A N/A N/A N/A N/A mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000077086 CCMSLIB00001058840 27880 spectra_filtered.mgf GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.927738 4265000.0 0 4.28325 5 0.00152588 356.241 1 temp/spectra_filtered.mgf27880 1 Pesticide4_Piperonyl butoxide_C19H30O5_Butacide Q-Exactive Plus Orbitrap Res 14k Dorrestein/Touboul lfnothias M+NH4 356.243 338.209 1 51-03-6 n/a CCCCOCCOCCOCC1=CC2=C(C=C1CCC)OCO2 InChI=1S/C19H30O5/c1-3-5-7-20-8-9-21-10-11-22-14-17-13-19-18(23-15-24-19)12-16(17)6-4-2/h12-13H,3-11,14-15H2,1-2H3 N/A 1 positive GNPS-COLLECTIONS-PESTICIDES-POSITIVE 356.243 UPDATE-SINGLE-ANNOTATED-GOLD Gold C19H30O5 FIPWRIJSWJWJAI-UHFFFAOYSA-N FIPWRIJSWJWJAI N/A N/A N/A mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00001058840 CCMSLIB00013641766 18178 spectra_filtered.mgf GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.927357 98840000.0 0 4.59377 16 0.00195312 425.166 1 temp/spectra_filtered.mgf18178 1 """related spectra of 'losartan (Delta Mass:2.00)', 'losartan (Delta Mass:2.00)'""" LC-ESI Orbitrap Crude Pieter Dorrestein Nina Zhao M+H 425.168 0.0 1 N/A N/A N/A N/A N/A 3 Positive PRIVATE-USER 425.168 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze N/A N/A N/A N/A N/A N/A N/A N/A N/A mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641766 CCMSLIB00013653120 19867 spectra_filtered.mgf GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.92672 499600.0 0 0.542751 7 0.000152588 281.138 1 temp/spectra_filtered.mgf19867 1 related spectra of 'gemfibrozil (Delta Mass:29.97)' LC-ESI Orbitrap Crude Pieter Dorrestein Nina Zhao M+H 281.138 0.0 1 N/A N/A N/A N/A N/A 3 Positive PRIVATE-USER 281.138 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze N/A N/A N/A N/A N/A N/A N/A N/A N/A mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013653120 CCMSLIB00000078096 14523 spectra_filtered.mgf GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.926472 1307400.0 0 11.068 14 0.00500488 452.188 1 temp/spectra_filtered.mgf14523 1 Doxazosin mesylate LC-ESI qTof Commercial Dorrestein Garg_Neha [M+H] 452.193 451.186 1 """77883-43-3, 74191-85-8 (free base)""" N/A C12(=CC(=C(C=C1C(=NC(=N2)N3CCN(CC3)C(C4COC5=C(O4)C=CC=C5)=O)N)OC)OC).S(=O)(O)(=O)C InChI=1S/C23H25N5O5.CH4O3S/c1-30-18-11-14-15(12-19(18)31-2)25-23(26-21(14)24)28-9-7-27(8-10-28)22(29)20-13-32-16-5-3-4-6-17(16)33-20;1-5(2,3)4/h3-6,11-12,20H,7-10,13H2,1-2H3,(H2,24,25,26);1H3,(H,2,3,4) N/A 1 Positive GNPS-SELLECKCHEM-FDA-PART2 452.193 UPDATE-SINGLE-ANNOTATED-GOLD Gold C24H29N5O8S VJECBOKJABCYMF-UHFFFAOYSA-N VJECBOKJABCYMF Organoheterocyclic compounds Diazinanes Piperazines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000078096 CCMSLIB00005736746 28750 spectra_filtered.mgf GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.926407 12540000.0 0 0.580859 13 0.000183105 315.232 1 temp/spectra_filtered.mgf28750 1 Massbank:EQ362902 delta9-Tetrahydrocannabinol|delta9-THC|6,6,9-trimethyl-3-pentyl-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-ol ESI Hybrid FT Isolated Massbank Massbank M+H 315.232 0.0 1 76-03-9 N/A CCCCCC1=CC2=C(C3C=C(CCC3C(O2)(C)C)C)C(=C1)O 1S/C21H30O2/c1-5-6-7-8-15-12-18(22)20-16-11-14(2)9-10-17(16)21(3,4)23-19(20)13-15/h11-13,16-17,22H,5-10H2,1-4H3 N/A 3 Positive MASSBANK 315.232 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C21H30O2 CYQFCXCEBYINGO-UHFFFAOYSA-N CYQFCXCEBYINGO Organoheterocyclic compounds Benzopyrans 1-benzopyrans Meroterpenoids Cannabinoids Polyketides|Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005736746 CCMSLIB00005716877 7481 spectra_filtered.mgf GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.926282 14413000.0 0 4.08117 7 0.00180054 441.18 1 temp/spectra_filtered.mgf7481 1 Clindamycin N-oxide LC-ESI Orbitrap Other Dorrestein A. Jarmusch M+H 441.182 0.0 1 CCCC1CC(C(NC(C(Cl)C)C2C(O)C(O)C(O)C(SC)O2)=O)[N+](C)([O-])C1 InChI=1S/C18H33ClN2O6S/c1-5-6-10-7-11(21(3,26)8-10)17(25)20-12(9(2)19)16-14(23)13(22)15(24)18(27-16)28-4/h9-16,18,22-24H,5-8H2,1-4H3,(H,20,25) 3 Positive GNPS-LIBRARY 441.182 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze N/A BFVCXYLQNGCSNB-UHFFFAOYSA-N BFVCXYLQNGCSNB Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates N/A N/A N/A mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005716877 CCMSLIB00013643763 17497 spectra_filtered.mgf GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.925875 93140000.0 0 1.71849 17 0.000976562 568.268 1 temp/spectra_filtered.mgf17497 1 related spectra of 'darunavir (Delta Mass:20.03)' LC-ESI Orbitrap Crude Pieter Dorrestein Nina Zhao M+H 568.269 0.0 1 N/A N/A N/A N/A N/A 3 Positive PRIVATE-USER 568.269 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze N/A N/A N/A N/A N/A N/A N/A N/A N/A mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013643763 CCMSLIB00010012017 11612 spectra_filtered.mgf GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.925627 7134000.0 0 1.79751 22 0.00109863 611.198 1 temp/spectra_filtered.mgf11612 1 Hesperidin LC-ESI qTof Commercial Stephane GREFF Stephane GREFF M+H 611.197 610.19 1 520-26-3 10621 C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=CC(=C4C(=O)C[C@H](OC4=C3)C5=CC(=C(C=C5)OC)O)O)O)O)O)O)O)O 1S/C28H34O15/c1-10-21(32)23(34)25(36)27(40-10)39-9-19-22(33)24(35)26(37)28(43-19)41-12-6-14(30)20-15(31)8-17(42-18(20)7-12)11-3-4-16(38-2)13(29)5-11/h3-7,10,17,19,21-30,32-37H,8-9H2,1-2H3/t10-,17-,19+,21-,22+,23+,24-,25+,26+,27+,28+/m0/s1 QUQPHWDTPGMPEX-QJBIFVCTSA-N 3 Positive GNPS-LIBRARY 611.197 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C28H34O15 QUQPHWDTPGMPEX-QJBIFVCTSA-N QUQPHWDTPGMPEX Phenylpropanoids and polyketides Flavonoids Flavonoid glycosides Flavonoids Flavanones Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010012017 CCMSLIB00013650664 20229 spectra_filtered.mgf GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.925616 2727500.0 0 0.723836 15 0.000427246 590.252 1 temp/spectra_filtered.mgf20229 1 """related spectra of 'darunavir (Delta Mass:42.01)', 'darunavir (Delta Mass:42.01)'""" LC-ESI Orbitrap Crude Pieter Dorrestein Nina Zhao M+H 590.253 0.0 1 N/A N/A N/A N/A N/A 3 Positive PRIVATE-USER 590.253 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze N/A N/A N/A N/A N/A N/A N/A N/A N/A mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013650664 CCMSLIB00000079130 21238 spectra_filtered.mgf GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.925598 11571000.0 0 0.865811 18 0.000396729 458.216 1 temp/spectra_filtered.mgf21238 1 VALSARTAN LC-ESI qTof Commercial Dorrestein Garg_Neha [M+Na] 458.216 435.227 1 N/A N/A CCCCC(=O)N(Cc1ccc(cc1)c2ccccc2c3nn[nH]n3)[C@@H](C(C)C)C(=O)O InChI=1S/C24H29N5O3/c1-4-5-10-21(30)29(22(16(2)3)24(31)32)15-17-11-13-18(14-12-17)19-8-6-7-9-20(19)23-25-27-28-26-23/h6-9,11-14,16,22H,4-5,10,15H2,1-3H3,(H,31,32)(H,25,26,27,28)/t22-/m0/s1 N/A 1 Positive GNPS-NIH-CLINICALCOLLECTION1 458.216 UPDATE-SINGLE-ANNOTATED-GOLD Gold C24H29N5O3 ACWBQPMHZXGDFX-QFIPXVFZSA-N ACWBQPMHZXGDFX Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000079130 CCMSLIB00000078630 17014 spectra_filtered.mgf GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.924767 41338000.0 0 20.0098 5 0.00750732 375.176 1 temp/spectra_filtered.mgf17014 1 Hydroxyzine 2HCl LC-ESI qTof Commercial Dorrestein Garg_Neha [M+H] 375.183 374.176 1 """2192-20-3, 68-88-2 (free base)""" N/A C(N1CCN(CC1)CCOCCO)(C2=CC=C(C=C2)Cl)C3(C=CC=CC=3).Cl.Cl InChI=1S/C21H27ClN2O2.2ClH/c22-20-8-6-19(7-9-20)21(18-4-2-1-3-5-18)24-12-10-23(11-13-24)14-16-26-17-15-25;;/h1-9,21,25H,10-17H2;2*1H N/A 1 Positive GNPS-SELLECKCHEM-FDA-PART2 375.183 UPDATE-SINGLE-ANNOTATED-GOLD Gold C21H29Cl3N2O2 ANOMHKZSQFYSBR-UHFFFAOYSA-N ANOMHKZSQFYSBR Benzenoids Benzene and substituted derivatives Diphenylmethanes Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000078630 CCMSLIB00005435664 25603 spectra_filtered.mgf GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.924721 4851000.0 0 8.74429 15 0.00369263 422.294 1 temp/spectra_filtered.mgf25603 1 Lovastatin LC-ESI qTof Lysate Dorrestein lfnothias M+NH4 422.29 0.0 0 O=C(O[C@@H]1[C@H]3C(=C/[C@H](C)C1)\C=C/[C@@H]([C@@H]3CC[C@H]2OC(=O)C[C@H](O)C2)C)[C@@H](C)CC InChI=1S/C24H36O5/c1-5-15(3)24(27)29-21-11-14(2)10-17-7-6-16(4)20(23(17)21)9-8-19-12-18(25)13-22(26)28-19/h6-7,10,14-16,18-21,23,25H,5,8-9,11-13H2,1-4H3/t14-,15-,16-,18+,19+,20-,21-,23-/m0/s1 3 Positive GNPS-LIBRARY 422.29 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C24H36O5 PCZOHLXUXFIOCF-BXMDZJJMSA-N PCZOHLXUXFIOCF Organoheterocyclic compounds Lactones Delta valerolactones Cyclic polyketides Monacolins and Monacolin derivatives Polyketides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435664 CCMSLIB00004720856 18068 spectra_filtered.mgf GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.924721 100353000.0 0 0.248021 11 9.15527e-05 369.133 1 temp/spectra_filtered.mgf18068 1 Curcumin N/A ESI-QFT isolated MoNA MoNA:VF-NPL-QEHF027275 [M+H]+ 369.133 0.0 1 N/A N/A COc1cc(/C=C/C(=O)CC(=O)/C=C/c2ccc(O)c(OC)c2)ccc1O InChI=1S/C21H20O6/c1-26-20-11-14(5-9-18(20)24)3-7-16(22)13-17(23)8-4-15-6-10-19(25)21(12-15)27-2/h3-12,24-25H,13H2,1-2H3/b7-3+,8-4+ N/A 3 positive MONA 369.133 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C21H20O6 VFLDPWHFBUODDF-FCXRPNKRSA-N VFLDPWHFBUODDF Phenylpropanoids and polyketides Diarylheptanoids Linear diarylheptanoids Diarylheptanoids Linear diarylheptanoids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00004720856 CCMSLIB00005738623 24974 spectra_filtered.mgf GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.924649 4349000.0 0 0.655747 11 0.000183105 279.232 1 temp/spectra_filtered.mgf24974 1 Massbank:RP030402 ?-linolenic acid|linolenic acid|(9Z,12Z,15Z)-octadeca-9,12,15-trienoic acid ESI qTof Isolated Massbank Massbank M+H 279.232 0.0 1 463-40-1 N/A CC/C=C\C/C=C\C/C=C\CCCCCCCC(=O)O 1S/C18H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h3-4,6-7,9-10H,2,5,8,11-17H2,1H3,(H,19,20)/b4-3-,7-6-,10-9- N/A 3 Positive MASSBANK 279.232 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C18H30O2 DTOSIQBPPRVQHS-PDBXOOCHSA-N DTOSIQBPPRVQHS Lipids and lipid-like molecules Fatty Acyls Lineolic acids and derivatives Fatty Acids and Conjugates Unsaturated fatty acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005738623 CCMSLIB00000079248 16007 spectra_filtered.mgf GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.924188 28490000.0 0 1.41716 16 0.000579834 409.153 1 temp/spectra_filtered.mgf16007 1 Amlodipine LC-ESI qTof Commercial Dorrestein Garg_Neha [M+H] 409.152 408.145 1 N/A N/A CCO/C(=C\1/C(C(=C(C)N=C1COCCN)C(=O)OC)c2ccccc2Cl)/O InChI=1S/C20H25ClN2O5/c1-4-28-20(25)18-15(11-27-10-9-22)23-12(2)16(19(24)26-3)17(18)13-7-5-6-8-14(13)21/h5-8,17,25H,4,9-11,22H2,1-3H3/b20-18+ N/A 1 Positive GNPS-NIH-CLINICALCOLLECTION1 409.152 UPDATE-SINGLE-ANNOTATED-GOLD Gold C20H25ClN2O5 VNTNQZVUQJROCO-CZIZESTLSA-N VNTNQZVUQJROCO Organoheterocyclic compounds Pyridines and derivatives Hydropyridines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000079248 CCMSLIB00000079141 13418 spectra_filtered.mgf GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.924177 35257000.0 0 15.093 10 0.00579834 384.168 1 temp/spectra_filtered.mgf13418 1 QUETIAPINE HEMIFUMARATE LC-ESI qTof Commercial Dorrestein Garg_Neha [M+H] 384.174 383.167 1 N/A N/A OCCOCCN1CCN(CC1)C2=Nc3ccccc3Sc4ccccc24 InChI=1S/C21H25N3O2S/c25-14-16-26-15-13-23-9-11-24(12-10-23)21-17-5-1-3-7-19(17)27-20-8-4-2-6-18(20)22-21/h1-8,25H,9-16H2 N/A 1 Positive GNPS-NIH-CLINICALCOLLECTION1 384.174 UPDATE-SINGLE-ANNOTATED-GOLD Gold C21H25N3O2S URKOMYMAXPYINW-UHFFFAOYSA-N URKOMYMAXPYINW Organoheterocyclic compounds Benzothiazepines Dibenzothiazepines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000079141 CCMSLIB00013654733 13235 spectra_filtered.mgf GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.923981 1891100.0 0 11.9813 14 0.00430298 359.138 1 temp/spectra_filtered.mgf13235 1 """related spectra of 'Massbank:AU229006 Desacetyldiltiazem|(2S,3S)-5-[2-(dimethylamino)ethyl]-3-hydroxy-2-(4-methoxyphenyl)-2,3-dihydro-1,5-benzothiazepin-4-one (Delta Mass:-14.016)'""" LC-ESI Orbitrap Crude Pieter Dorrestein Nina Zhao M+H 359.142 0.0 1 N/A N/A N/A N/A N/A 3 Positive PRIVATE-USER 359.142 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze N/A N/A N/A N/A N/A N/A N/A N/A N/A mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013654733 CCMSLIB00005776675 23392 spectra_filtered.mgf GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.923899 387500.0 0 6.85509 14 0.00338745 494.148 1 temp/spectra_filtered.mgf23392 1 Massbank:AU235406 Glibenclamide|Glyburide|5-chloro-N-[2-[4-(cyclohexylcarbamoylsulfamoyl)phenyl]ethyl]-2-methoxybenzamide ESI qTof Isolated Massbank Massbank M+H 494.151 0.0 1 10238-21-8 N/A COC1=C(C=C(Cl)C=C1)C(=O)NCCC1=CC=C(C=C1)S(=O)(=O)NC(=O)NC1CCCCC1 1S/C23H28ClN3O5S/c1-32-21-12-9-17(24)15-20(21)22(28)25-14-13-16-7-10-19(11-8-16)33(30,31)27-23(29)26-18-5-3-2-4-6-18/h7-12,15,18H,2-6,13-14H2,1H3,(H,25,28)(H2,26,27,29) N/A 3 Positive MASSBANK 494.151 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C23H28ClN3O5S ZNNLBTZKUZBEKO-UHFFFAOYSA-N ZNNLBTZKUZBEKO Benzenoids Benzene and substituted derivatives Benzenesulfonamides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005776675 CCMSLIB00010134277 3073 spectra_filtered.mgf GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.923817 369800.0 0 2.85986 3 0.000732422 256.103 1 temp/spectra_filtered.mgf3073 1 Ganciclovir ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 256.104 255.097 0 N/A N/A Nc1nc2c(ncn2COC(CO)CO)c(=O)[nH]1 """InChI=1S/C9H13N5O4/c10-9-12-7-6(8(17)13-9)11-3-14(7)4-18-5(1-15)2-16/h3,5,15-16H,1-2,4H2,(H3,10,12,13,17)""" IRSCQMHQWWYFCW-UHFFFAOYSA-N 3 Positive MCE-DRUG 256.104 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H13N5O4 IRSCQMHQWWYFCW-UHFFFAOYSA-N IRSCQMHQWWYFCW Organoheterocyclic compounds Imidazopyrimidines Purines and purine derivatives Pseudoalkaloids pteridine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010134277 CCMSLIB00013655058 12488 spectra_filtered.mgf GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.923629 18234000.0 0 11.2253 10 0.0039978 356.145 1 temp/spectra_filtered.mgf12488 1 related spectra of 'Quetiapine Sulfoxide (Delta Mass:-44.026)' LC-ESI Orbitrap Crude Pieter Dorrestein Nina Zhao M+H 356.141 0.0 1 N/A N/A N/A N/A N/A 3 Positive PRIVATE-USER 356.141 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze N/A N/A N/A N/A N/A N/A N/A N/A N/A mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013655058 CCMSLIB00013652930 17079 spectra_filtered.mgf GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.92343 10439000.0 0 0.679552 27 0.000549316 808.352 1 temp/spectra_filtered.mgf17079 1 related spectra of 'cobicistat (Delta Mass:31.99)' LC-ESI Orbitrap Crude Pieter Dorrestein Nina Zhao M+H 808.351 0.0 1 N/A N/A N/A N/A N/A 3 Positive PRIVATE-USER 808.351 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze N/A N/A N/A N/A N/A N/A N/A N/A N/A mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013652930 CCMSLIB00013654700 17291 spectra_filtered.mgf GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.923293 2046900.0 0 4.51521 19 0.00311279 689.405 1 temp/spectra_filtered.mgf17291 1 """related spectra of 'Massbank:AU214804 Atazanavir|methyl N-[(2S)-1-[2-[(2S,3S)-2-hydroxy-3-[[(2S)-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]amino]-4-phenylbutyl]-2-[(4-pyridin-2-ylphenyl)methyl]hydrazinyl]-3,3-dimethyl-1-oxobutan-2-yl] (Delta Mass:-15.995)'""" LC-ESI Orbitrap Crude Pieter Dorrestein Nina Zhao M+H 689.402 0.0 1 N/A N/A N/A N/A N/A 3 Positive PRIVATE-USER 689.402 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze N/A N/A N/A N/A N/A N/A N/A N/A N/A mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013654700 CCMSLIB00003139929 14436 spectra_filtered.mgf GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.92304 240800.0 0 2.35599 21 0.00109863 466.316 1 temp/spectra_filtered.mgf14436 1 Spectral Match to Glycocholic acid from NIST14 ESI qTof Isolated Data from Wiemann Data deposited by pwiemann M+H 466.315 465.309 1 475310 N/A C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@@H]2[C@@]1([C@H](C[C@H]3[C@H]2[C@@H](C[C@H]4[C@@]3(CC[C@H](C4)O)C)O)O)C InChI=1S/C26H43NO6/c1-14(4-7-22(31)27-13-23(32)33)17-5-6-18-24-19(12-21(30)26(17,18)3)25(2)9-8-16(28)10-15(25)11-20(24)29/h14-21,24,28-30H,4-13H2,1-3H3,(H,27,31)(H,32,33)/t14-,15+,16-,17-,18+,19+,20-,21+,24+,25+,26-/m1/s1 N/A 3 Positive GNPS-NIST14-MATCHES 466.315 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C26H43NO6 RFDAIACWWDREDC-FRVQLJSFSA-N RFDAIACWWDREDC Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003139929 CCMSLIB00013652908 17646 spectra_filtered.mgf GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.922977 38504000.0 0 2.71011 16 0.00119019 439.163 1 temp/spectra_filtered.mgf17646 1 related spectra of 'losartan (Delta Mass:18.01)' LC-ESI Orbitrap Crude Pieter Dorrestein Nina Zhao M+H 439.165 0.0 1 N/A N/A N/A N/A N/A 3 Positive PRIVATE-USER 439.165 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze N/A N/A N/A N/A N/A N/A N/A N/A N/A mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013652908 CCMSLIB00005738598 1383 spectra_filtered.mgf GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.922945 24367000.0 0 0.453645 4 0.00012207 269.088 1 temp/spectra_filtered.mgf1383 1 Massbank:RP011001 Inosine|9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3H-purin-6-one ESI qTof Isolated Massbank Massbank M+H 269.088 0.0 1 58-63-9 N/A OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)N1C=NC2=C(O)N=CN=C12 1S/C10H12N4O5/c15-1-4-6(16)7(17)10(19-4)14-3-13-5-8(14)11-2-12-9(5)18/h2-4,6-7,10,15-17H,1H2,(H,11,12,18)/t4-,6-,7-,10-/m1/s1 N/A 3 Positive MASSBANK 269.088 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H12N4O5 UGQMRVRMYYASKQ-KQYNXXCUSA-N UGQMRVRMYYASKQ N/A N/A N/A Nucleosides Purine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005738598 CCMSLIB00000205785 1613 spectra_filtered.mgf GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.922875 67972000.0 0 0.0 5 0.0 182.081 1 temp/spectra_filtered.mgf1613 1 Massbank:CE000230 Tyrosine ESI LC-ESI-ITFT Isolated Putative Massbank Match Massbank [M+H]+ 182.081 0.0 1 N/A N/A C1=CC(=CC=C1CC(C(=O)O)N)O 1S/C9H11NO3/c10-8(9(12)13)5-6-1-3-7(11)4-2-6/h1-4,8,11H,5,10H2,(H,12,13) N/A 3 Positive MASSBANK 182.081 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H11NO3 OUYCCCASQSFEME-UHFFFAOYSA-N OUYCCCASQSFEME Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000205785 CCMSLIB00010103983 9198 spectra_filtered.mgf GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.922757 726400.0 0 9.16843 11 162.095 163.1 2 temp/spectra_filtered.mgf9198 1 Conquinine CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+2H] 163.099 0.0 1 N/A N/A C=CC1CN2CCC1CC2C(O)c1ccnc2ccc(OC)cc12 """InChI=1S/C20H24N2O2/c1-3-13-12-22-9-7-14(13)10-19(22)20(23)16-6-8-21-18-5-4-15(24-2)11-17(16)18/h3-6,8,11,13-14,19-20,23H,1,7,9-10,12H2,2H3/t13-,14?,19+,20-/m0/s1""" N/A 3 Positive BERKELEY-LAB 163.099 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C20H24N2O2 LOUPRKONTZGTKE-UHFFFAOYSA-N LOUPRKONTZGTKE N/A N/A N/A Tryptophan alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010103983 CCMSLIB00013645202 11256 spectra_filtered.mgf GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.922593 4785600.0 0 5.94402 6 0.00183105 308.052 1 temp/spectra_filtered.mgf11256 1 related spectra of 'clopidogrel (Delta Mass:-14.02)' LC-ESI Orbitrap Crude Pieter Dorrestein Nina Zhao M+H 308.05 0.0 1 N/A N/A N/A N/A N/A 3 Positive PRIVATE-USER 308.05 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze N/A N/A N/A N/A N/A N/A N/A N/A N/A mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013645202 CCMSLIB00013652743 27363 spectra_filtered.mgf GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.922586 8669000.0 0 9.76336 14 0.00296021 303.192 1 temp/spectra_filtered.mgf27363 1 related spectra of 'simvastatin (Delta Mass:-116.08)' LC-ESI Orbitrap Crude Pieter Dorrestein Nina Zhao M+H 303.195 0.0 1 N/A N/A N/A N/A N/A 3 Positive PRIVATE-USER 303.195 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze N/A N/A N/A N/A N/A N/A N/A N/A N/A mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013652743 CCMSLIB00013654446 15446 spectra_filtered.mgf GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.922298 23756000.0 0 5.6248 15 0.00238037 423.19 1 temp/spectra_filtered.mgf15446 1 related spectra of 'Carvedilol (Delta Mass:15.995)' LC-ESI Orbitrap Crude Pieter Dorrestein Nina Zhao M+H 423.192 0.0 1 N/A N/A N/A N/A N/A 3 Positive PRIVATE-USER 423.192 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze N/A N/A N/A N/A N/A N/A N/A N/A N/A mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013654446 CCMSLIB00010132450 5566 spectra_filtered.mgf GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.922076 65900.0 0 11.6651 2 0.00158691 136.041 1 temp/spectra_filtered.mgf5566 1 2-Amino-3-hydroxybenzoic acid ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 136.039 153.043 0 N/A N/A Nc1c(C(=O)O)cccc1O """InChI=1S/C7H7NO3/c8-6-4(7(10)11)2-1-3-5(6)9/h1-3,9H,8H2,(H,10,11)""" WJXSWCUQABXPFS-UHFFFAOYSA-N 3 Positive MCE-DRUG 136.039 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C7H7NO3 WJXSWCUQABXPFS-UHFFFAOYSA-N WJXSWCUQABXPFS Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010132450 CCMSLIB00013653945 26336 spectra_filtered.mgf GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.922029 6715000.0 0 4.87369 15 0.00402832 826.541 1 temp/spectra_filtered.mgf26336 1 related spectra of 'simvastatin (Delta Mass:-28.03)' LC-ESI Orbitrap Crude Pieter Dorrestein Nina Zhao M+H 826.545 0.0 1 N/A N/A N/A N/A N/A 3 Positive PRIVATE-USER 826.545 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze N/A N/A N/A N/A N/A N/A N/A N/A N/A mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013653945 CCMSLIB00010138294 38247 spectra_filtered.mgf GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.921947 110800.0 0 0.89063 5 0.000488281 548.242 1 temp/spectra_filtered.mgf38247 1 Darunavir ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 548.242 547.235 1 N/A N/A CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CO[C@H]2OCC[C@H]21)S(=O)(=O)c1ccc(N)cc1 """InChI=1S/C27H37N3O7S/c1-18(2)15-30(38(33,34)21-10-8-20(28)9-11-21)16-24(31)23(14-19-6-4-3-5-7-19)29-27(32)37-25-17-36-26-22(25)12-13-35-26/h3-11,18,22-26,31H,12-17,28H2,1-2H3,(H,29,32)/t22-,23-,24+,25-,26+/m0/s1""" CJBJHOAVZSMMDJ-HEXNFIEUSA-N 3 Positive MCE-DRUG 548.242 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C27H37N3O7S CJBJHOAVZSMMDJ-HEXNFIEUSA-N CJBJHOAVZSMMDJ Benzenoids Benzene and substituted derivatives Benzenesulfonamides Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010138294 CCMSLIB00013644014 13467 spectra_filtered.mgf GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.921902 5464800.0 0 3.75469 16 0.00170898 455.161 1 temp/spectra_filtered.mgf13467 1 related spectra of 'losartan (Delta Mass:31.99)' LC-ESI Orbitrap Crude Pieter Dorrestein Nina Zhao M+H 455.16 0.0 1 N/A N/A N/A N/A N/A 3 Positive PRIVATE-USER 455.16 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze N/A N/A N/A N/A N/A N/A N/A N/A N/A mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013644014 CCMSLIB00003138533 18075 spectra_filtered.mgf GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.921864 1359300.0 0 1.64695 19 0.000823975 500.305 1 temp/spectra_filtered.mgf18075 1 Spectral Match to Tauroursodeoxycholic acid from NIST14 ESI qTof Isolated Data from Christopher A. Lowry Data deposited by fevargas M+H 500.304 499.297 1 14605222 N/A C[C@H](CCC(=O)NCCS(=O)(=O)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2[C@H](C[C@H]4[C@@]3(CC[C@H](C4)O)C)O)C InChI=1S/C26H45NO6S/c1-16(4-7-23(30)27-12-13-34(31,32)33)19-5-6-20-24-21(9-11-26(19,20)3)25(2)10-8-18(28)14-17(25)15-22(24)29/h16-22,24,28-29H,4-15H2,1-3H3,(H,27,30)(H,31,32,33)/t16-,17+,18-,19-,20+,21+,22+,24+,25+,26-/m1/s1 N/A 3 Positive GNPS-NIST14-MATCHES 500.304 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C26H45NO6S BHTRKEVKTKCXOH-LBSADWJPSA-N BHTRKEVKTKCXOH Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003138533 CCMSLIB00013654869 15290 spectra_filtered.mgf GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.921808 19073000.0 0 1.12043 9 0.000396729 354.087 1 temp/spectra_filtered.mgf15290 1 """related spectra of 'Massbank:EQ313701 Lansoprazole|2-[[3-methyl-4-(2,2,2-trifluoroethoxy)pyridin-2-yl]methylsulfinyl]-1H-benzimidazole (Delta Mass:-15.995)'""" LC-ESI Orbitrap Crude Pieter Dorrestein Nina Zhao M+H 354.087 0.0 1 N/A N/A N/A N/A N/A 3 Positive PRIVATE-USER 354.087 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze N/A N/A N/A N/A N/A N/A N/A N/A N/A mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013654869 CCMSLIB00010140921 18132 spectra_filtered.mgf GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.921591 820800000.0 0 1.16541 10 0.000518799 445.163 1 temp/spectra_filtered.mgf18132 1 Raltegravir ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 445.163 444.156 1 N/A N/A Cc1nnc(C(=O)NC(C)(C)c2nc(C(=O)NCc3ccc(F)cc3)c(O)c(=O)n2C)o1 """InChI=1S/C20H21FN6O5/c1-10-25-26-17(32-10)16(30)24-20(2,3)19-23-13(14(28)18(31)27(19)4)15(29)22-9-11-5-7-12(21)8-6-11/h5-8,28H,9H2,1-4H3,(H,22,29)(H,24,30)""" CZFFBEXEKNGXKS-UHFFFAOYSA-N 3 Positive MCE-DRUG 445.163 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C20H21FN6O5 CZFFBEXEKNGXKS-UHFFFAOYSA-N CZFFBEXEKNGXKS Organoheterocyclic compounds Diazines Pyrimidines and pyrimidine derivatives Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010140921 CCMSLIB00013654454 9155 spectra_filtered.mgf GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.921532 1699100.0 0 19.4322 15 0.00830078 427.159 1 temp/spectra_filtered.mgf9155 1 related spectra of 'Clindamycin N-oxide (Delta Mass:-14.016)' LC-ESI Orbitrap Crude Pieter Dorrestein Nina Zhao M+H 427.167 0.0 1 N/A N/A N/A N/A N/A 3 Positive PRIVATE-USER 427.167 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze N/A N/A N/A N/A N/A N/A N/A N/A N/A mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013654454 CCMSLIB00010151701 16247 spectra_filtered.mgf GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.921321 204860000.0 0 0.442004 11 0.00012207 276.175 1 temp/spectra_filtered.mgf16247 1 cyclobenzaprine ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 276.175 275.167 1 N/A N/A CN(C)CCC=C1c2ccccc2C=Cc2ccccc12 """InChI=1S/C20H21N/c1-21(2)15-7-12-20-18-10-5-3-8-16(18)13-14-17-9-4-6-11-19(17)20/h3-6,8-14H,7,15H2,1-2H3""" JURKNVYFZMSNLP-UHFFFAOYSA-N 3 Positive MCE-DRUG 276.175 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C20H21N JURKNVYFZMSNLP-UHFFFAOYSA-N JURKNVYFZMSNLP N/A N/A N/A mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010151701 CCMSLIB00000578762 9809 spectra_filtered.mgf GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.92123 3880000.0 0 3.56145 5 0.000701904 197.083 1 temp/spectra_filtered.mgf9809 1 MassbankEU:ET130005 OCP_197.0840_11.1|o-Chlorophenylpiperarzine|1-(3-chlorophenyl)piperazine ESI LC-ESI-QFT Isolated Massbank EU Massbank [M+H]+ 197.084 0.0 1 371-40-4 N/A Clc1cccc(c1)N1CCNCC1 1S/C10H13ClN2/c11-9-2-1-3-10(8-9)13-6-4-12-5-7-13/h1-3,8,12H,4-7H2 N/A 3 Positive MASSBANKEU 197.084 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H13ClN2 VHFVKMTVMIZMIK-UHFFFAOYSA-N VHFVKMTVMIZMIK Organoheterocyclic compounds Diazinanes Piperazines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000578762 CCMSLIB00013650677 23394 spectra_filtered.mgf GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.920836 4476000.0 0 0.396237 15 0.000183105 462.111 1 temp/spectra_filtered.mgf23394 1 related spectra of 'elvitegravir (Delta Mass:13.98)' LC-ESI Orbitrap Crude Pieter Dorrestein Nina Zhao M+H 462.111 0.0 1 N/A N/A N/A N/A N/A 3 Positive PRIVATE-USER 462.111 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze N/A N/A N/A N/A N/A N/A N/A N/A N/A mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013650677 CCMSLIB00013655081 18287 spectra_filtered.mgf GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.920452 6807900.0 0 2.91682 21 0.00219727 753.31 1 temp/spectra_filtered.mgf18287 1 related spectra of 'Ritonavir (Delta Mass:31.99)' LC-ESI Orbitrap Crude Pieter Dorrestein Nina Zhao M+H 753.308 0.0 1 N/A N/A N/A N/A N/A 3 Positive PRIVATE-USER 753.308 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze N/A N/A N/A N/A N/A N/A N/A N/A N/A mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013655081 CCMSLIB00005773879 19507 spectra_filtered.mgf GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.919683 13866000.0 0 9.98542 18 0.00726318 727.386 1 temp/spectra_filtered.mgf19507 1 Massbank:AU214834 Atazanavir|methyl N-[(2S)-1-[2-[(2S,3S)-2-hydroxy-3-[[(2S)-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]amino]-4-phenylbutyl]-2-[(4-pyridin-2-ylphenyl)methyl]hydrazinyl]-3,3-dimethyl-1-oxobutan-2-yl] ESI qTof Isolated Massbank Massbank M+Na 727.379 0.0 1 198904-31-3 N/A CC(C)(C)[C@@H](C(=O)N[C@@H](Cc1ccccc1)[C@H](CN(Cc2ccc(cc2)c3ccccn3)NC(=O)[C@H](C(C)(C)C)NC(=O)OC)O)NC(=O)OC 1S/C38H52N6O7/c1-37(2,3)31(41-35(48)50-7)33(46)40-29(22-25-14-10-9-11-15-25)30(45)24-44(43-34(47)32(38(4,5)6)42-36(49)51-8)23-26-17-19-27(20-18-26)28-16-12-13-21-39-28/h9-21,29-32,45H,22-24H2,1-8H3,(H,40,46)(H,41,48)(H,42,49)(H,43,47)/t29-,30-,31+,32+/m0/s1 N/A 3 Positive MASSBANK 727.379 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C38H52N6O7 AXRYRYVKAWYZBR-GASGPIRDSA-N AXRYRYVKAWYZBR Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005773879 CCMSLIB00006118712 20183 spectra_filtered.mgf GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.91922 286840000.0 0 10.0035 19 0.00817871 817.576 1 temp/spectra_filtered.mgf20183 1 cholic acid - 40.0 eV ESI Orbitrap Isolated PI Data Collector Unknown 817.584 0.0 1 N/A C[C@H](CCC(=O)O)[C@H]1CC[C@@H]2[C@@]1([C@H](C[C@H]3[C@H]2[C@@H](C[C@H]4[C@@]3(CC[C@H](C4)O)C)O)O)C InChI=1S/C24H40O5/c1-13(4-7-21(28)29)16-5-6-17-22-18(12-20(27)24(16,17)3)23(2)9-8-15(25)10-14(23)11-19(22)26/h13-20,22,25-27H,4-12H2,1-3H3,(H,28,29)/t13-,14+,15-,16-,17+,18+,19-,20+,22+,23+,24-/m1/s1 N/A 1 Positive BIRMINGHAM-UHPLC-MS-POS 817.584 UPDATE-SINGLE-ANNOTATED-GOLD Gold C24H40O5 BHQCQFFYRZLCQQ-OELDTZBJSA-N BHQCQFFYRZLCQQ Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006118712 CCMSLIB00013652935 20915 spectra_filtered.mgf GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.919149 31667000.0 0 0.54892 19 0.000427246 778.341 1 temp/spectra_filtered.mgf20915 1 """related spectra of 'ritonavir (Delta Mass:57.02)', 'ritonavir (Delta Mass:57.02)'""" LC-ESI Orbitrap Crude Pieter Dorrestein Nina Zhao M+H 778.34 0.0 1 N/A N/A N/A N/A N/A 3 Positive PRIVATE-USER 778.34 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze N/A N/A N/A N/A N/A N/A N/A N/A N/A mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013652935 CCMSLIB00013643206 19495 spectra_filtered.mgf GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.919141 419600.0 0 6.38482 5 0.00234985 368.04 1 temp/spectra_filtered.mgf19495 1 related spectra of 'meloxicam (Delta Mass:15.99)' LC-ESI Orbitrap Crude Pieter Dorrestein Nina Zhao M+H 368.037 0.0 1 N/A N/A N/A N/A N/A 3 Positive PRIVATE-USER 368.037 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze N/A N/A N/A N/A N/A N/A N/A N/A N/A mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013643206 CCMSLIB00013652923 16895 spectra_filtered.mgf GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.919082 8532100.0 0 8.17097 5 0.00320435 392.165 1 temp/spectra_filtered.mgf16895 1 related spectra of 'cetirizine (Delta Mass:3.00)' LC-ESI Orbitrap Crude Pieter Dorrestein Nina Zhao M+H 392.162 0.0 1 N/A N/A N/A N/A N/A 3 Positive PRIVATE-USER 392.162 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze N/A N/A N/A N/A N/A N/A N/A N/A N/A mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013652923 CCMSLIB00013652789 38238 spectra_filtered.mgf GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.919026 40700.0 0 3.9951 4 0.0022583 565.27 1 temp/spectra_filtered.mgf38238 1 """related spectra of 'darunavir (Delta Mass:17.03)', 'darunavir (Delta Mass:17.03)'""" LC-ESI Orbitrap Crude Pieter Dorrestein Nina Zhao M+H 565.268 0.0 1 N/A N/A N/A N/A N/A 3 Positive PRIVATE-USER 565.268 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze N/A N/A N/A N/A N/A N/A N/A N/A N/A mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013652789 CCMSLIB00013654710 20191 spectra_filtered.mgf GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.918992 36724000.0 0 0.165561 20 0.00012207 737.315 1 temp/spectra_filtered.mgf20191 1 """related spectra of 'Massbank:AU219204 Ritonavir|1,3-thiazol-5-ylmethyl N-[(2S,3S,5S)-3-hydroxy-5-[[(2S)-3-methyl-2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]butanoyl]amino]-1,6-diphenylhexan-2-yl]carbamate (Delta Mass:15.995)'""" LC-ESI Orbitrap Crude Pieter Dorrestein Nina Zhao M+H 737.315 0.0 1 N/A N/A N/A N/A N/A 3 Positive PRIVATE-USER 737.315 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze N/A N/A N/A N/A N/A N/A N/A N/A N/A mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013654710 CCMSLIB00005726409 1373 spectra_filtered.mgf GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.918783 679000.0 0 7.8404 3 0.00138855 177.103 1 temp/spectra_filtered.mgf1373 1 Massbank:UF413001 Cotinine|(5S)-1-methyl-5-pyridin-3-ylpyrrolidin-2-one ESI Hybrid FT Isolated Massbank Massbank M+H 177.102 0.0 1 486-56-6 N/A CN1[C@@H](CCC1=O)C1=CC=CN=C1 1S/C10H12N2O/c1-12-9(4-5-10(12)13)8-3-2-6-11-7-8/h2-3,6-7,9H,4-5H2,1H3/t9-/m0/s1 N/A 3 Positive MASSBANK 177.102 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H12N2O UIKROCXWUNQSPJ-VIFPVBQESA-N UIKROCXWUNQSPJ Organoheterocyclic compounds Pyridines and derivatives Pyrrolidinylpyridines Nicotinic acid alkaloids|Ornithine alkaloids Pyridine alkaloids|Pyrrolidine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005726409 CCMSLIB00000079010 19084 spectra_filtered.mgf GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.918588 8247000.0 0 4.01767 10 0.00180054 448.153 1 temp/spectra_filtered.mgf19084 1 ARIPIPRAZOLE LC-ESI qTof Commercial Dorrestein Garg_Neha [M+H] 448.155 447.148 1 N/A N/A Clc1cccc(N2CCN(CCCCOc3ccc4CCC(=O)Nc4c3)CC2)c1Cl InChI=1S/C23H27Cl2N3O2/c24-19-4-3-5-21(23(19)25)28-13-11-27(12-14-28)10-1-2-15-30-18-8-6-17-7-9-22(29)26-20(17)16-18/h3-6,8,16H,1-2,7,9-15H2,(H,26,29) N/A 1 Positive GNPS-NIH-CLINICALCOLLECTION1 448.155 UPDATE-SINGLE-ANNOTATED-GOLD Gold C23H27Cl2N3O2 CEUORZQYGODEFX-UHFFFAOYSA-N CEUORZQYGODEFX Organoheterocyclic compounds Diazinanes Piperazines Tryptophan alkaloids Simple oxindole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000079010 CCMSLIB00013653983 11315 spectra_filtered.mgf GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.918068 26577000.0 0 0.596734 8 0.000244141 409.128 1 temp/spectra_filtered.mgf11315 1 related spectra of 'sitagliptin (Delta Mass:1.00)' LC-ESI Orbitrap Crude Pieter Dorrestein Nina Zhao M+H 409.128 0.0 1 N/A N/A N/A N/A N/A 3 Positive PRIVATE-USER 409.128 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze N/A N/A N/A N/A N/A N/A N/A N/A N/A mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013653983 CCMSLIB00010146714 894 spectra_filtered.mgf GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.917998 83050000.0 0 1.18824 2 0.000183105 154.097 1 temp/spectra_filtered.mgf894 1 N-Acetylhistamine (Chimeric precursor selection) ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 154.097 153.09 0 N/A N/A CC(=O)NCCc1cnc[nH]1 """InChI=1S/C7H11N3O/c1-6(11)9-3-2-7-4-8-5-10-7/h4-5H,2-3H2,1H3,(H,8,10)(H,9,11)""" XJWPISBUKWZALE-UHFFFAOYSA-N 3 Positive MCE-DRUG 154.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C7H11N3O XJWPISBUKWZALE-UHFFFAOYSA-N XJWPISBUKWZALE Organic acids and derivatives Carboxylic acids and derivatives Carboxylic acid derivatives Histidine alkaloids Imidazole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010146714 CCMSLIB00013654748 18110 spectra_filtered.mgf GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.917774 1713300.0 0 23.0918 6 0.00750732 325.1 1 temp/spectra_filtered.mgf18110 1 related spectra of 'Massbank:AU241506 Warfarin|4-hydroxy-3-(3-oxo-1-phenylbutyl)chromen-2-one (Delta Mass:15.995)' LC-ESI Orbitrap Crude Pieter Dorrestein Nina Zhao M+H 325.108 0.0 1 N/A N/A N/A N/A N/A 3 Positive PRIVATE-USER 325.108 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze N/A N/A N/A N/A N/A N/A N/A N/A N/A mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013654748 CCMSLIB00005738623 34979 spectra_filtered.mgf GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.917602 211800.0 0 1.09291 8 0.000305176 279.232 1 temp/spectra_filtered.mgf34979 1 Massbank:RP030402 ?-linolenic acid|linolenic acid|(9Z,12Z,15Z)-octadeca-9,12,15-trienoic acid ESI qTof Isolated Massbank Massbank M+H 279.232 0.0 1 463-40-1 N/A CC/C=C\C/C=C\C/C=C\CCCCCCCC(=O)O 1S/C18H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h3-4,6-7,9-10H,2,5,8,11-17H2,1H3,(H,19,20)/b4-3-,7-6-,10-9- N/A 3 Positive MASSBANK 279.232 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C18H30O2 DTOSIQBPPRVQHS-PDBXOOCHSA-N DTOSIQBPPRVQHS Lipids and lipid-like molecules Fatty Acyls Lineolic acids and derivatives Fatty Acids and Conjugates Unsaturated fatty acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005738623 CCMSLIB00013655150 19366 spectra_filtered.mgf GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.917423 683300.0 0 0.942008 7 0.000732422 777.512 1 temp/spectra_filtered.mgf19366 1 related spectra of 'Spectral Match to Erythromycin from NIST14 (Delta Mass:61.053)' LC-ESI Orbitrap Crude Pieter Dorrestein Nina Zhao M-H2O+H 777.511 0.0 1 N/A N/A N/A N/A N/A 3 Positive PRIVATE-USER 777.511 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze N/A N/A N/A N/A N/A N/A N/A N/A N/A mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013655150 CCMSLIB00013650688 18053 spectra_filtered.mgf GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.9171 1962800.0 0 23.788 12 0.00918579 386.161 1 temp/spectra_filtered.mgf18053 1 related spectra of 'loratadine (Delta Mass:1.00)' LC-ESI Orbitrap Crude Pieter Dorrestein Nina Zhao M+H 386.152 0.0 1 N/A N/A N/A N/A N/A 3 Positive PRIVATE-USER 386.152 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze N/A N/A N/A N/A N/A N/A N/A N/A N/A mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013650688 CCMSLIB00010131302 19599 spectra_filtered.mgf GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.917067 1677000.0 0 16.6129 3 0.00613403 369.226 1 temp/spectra_filtered.mgf19599 1 cinnarizine ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 369.233 368.225 1 N/A N/A C(=C/c1ccccc1)\CN1CCN(C(c2ccccc2)c2ccccc2)CC1 """InChI=1S/C26H28N2/c1-4-11-23(12-5-1)13-10-18-27-19-21-28(22-20-27)26(24-14-6-2-7-15-24)25-16-8-3-9-17-25/h1-17,26H,18-22H2/b13-10+""" DERZBLKQOCDDDZ-JLHYYAGUSA-N 3 Positive MCE-DRUG 369.233 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C26H28N2 DERZBLKQOCDDDZ-JLHYYAGUSA-N DERZBLKQOCDDDZ Benzenoids Benzene and substituted derivatives Diphenylmethanes mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010131302 CCMSLIB00013654642 24267 spectra_filtered.mgf GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.916841 7127000.0 0 1.46597 16 0.000793457 541.249 1 temp/spectra_filtered.mgf24267 1 """related spectra of 'Massbank:AU112901 Atorvastatin|(3R,5R)-7-[2-(4-fluorophenyl)-3-phenyl-4-(phenylcarbamoyl)-5-propan-2-ylpyrrol-1-yl]-3,5-dihydroxyheptanoic acid (Delta Mass:-18.011)'""" LC-ESI Orbitrap Crude Pieter Dorrestein Nina Zhao M+H 541.25 0.0 1 N/A N/A N/A N/A N/A 3 Positive PRIVATE-USER 541.25 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze N/A N/A N/A N/A N/A N/A N/A N/A N/A mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013654642 CCMSLIB00013655249 16536 spectra_filtered.mgf GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.916802 3393300.0 0 7.78689 19 0.00369263 474.215 1 temp/spectra_filtered.mgf16536 1 related spectra of 'VALSARTAN (Delta Mass:15.995)' LC-ESI Orbitrap Crude Pieter Dorrestein Nina Zhao M+Na 474.211 0.0 1 N/A N/A N/A N/A N/A 3 Positive PRIVATE-USER 474.211 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze N/A N/A N/A N/A N/A N/A N/A N/A N/A mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013655249 CCMSLIB00003139522 541 spectra_filtered.mgf GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.916213 4543000.0 0 0.0 8 0.0 198.097 1 temp/spectra_filtered.mgf541 1 Spectral Match to .beta.-D-Glucose from NIST14 ESI QqQ Isolated Data from Julia Gauglitz Data deposited by fevargas M+NH4 198.097 0.0 1 492615 N/A N/A N/A N/A 3 Positive GNPS-NIST14-MATCHES 198.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze N/A N/A N/A N/A N/A N/A N/A N/A N/A mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003139522 CCMSLIB00013654549 16206 spectra_filtered.mgf GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.916075 3595600.0 0 23.3832 7 0.00671387 287.131 1 temp/spectra_filtered.mgf16206 1 related spectra of 'Hydroxyzine 2HCl (Delta Mass:-88.053)' LC-ESI Orbitrap Crude Pieter Dorrestein Nina Zhao M+H 287.124 0.0 1 N/A N/A N/A N/A N/A 3 Positive PRIVATE-USER 287.124 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze N/A N/A N/A N/A N/A N/A N/A N/A N/A mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013654549 CCMSLIB00013651891 12747 spectra_filtered.mgf GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.915878 849600.0 0 1.05647 14 0.000488281 462.18 1 temp/spectra_filtered.mgf12747 1 related spectra of 'glipizide (Delta Mass:15.99)' LC-ESI Orbitrap Crude Pieter Dorrestein Nina Zhao M+H 462.18 0.0 1 N/A N/A N/A N/A N/A 3 Positive PRIVATE-USER 462.18 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze N/A N/A N/A N/A N/A N/A N/A N/A N/A mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013651891 CCMSLIB00003137444 21433 spectra_filtered.mgf GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.915619 150400.0 0 0.0 8 0.0 205.195 1 temp/spectra_filtered.mgf21433 1 Spectral Match to .alpha.-Bisabolol from NIST14 ESI qTof Isolated Data from Wolfender/Litaudon Data deposited by pmallard M+H-H2O 205.195 222.198 1 515695 N/A CC1=CC[C@@H](CC1)[C@@](C)(CCC=C(C)C)O InChI=1S/C15H26O/c1-12(2)6-5-11-15(4,16)14-9-7-13(3)8-10-14/h6-7,14,16H,5,8-11H2,1-4H3/t14-,15+/m0/s1 N/A 3 Positive GNPS-NIST14-MATCHES 205.195 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C15H26O RGZSQWQPBWRIAQ-LSDHHAIUSA-N RGZSQWQPBWRIAQ Lipids and lipid-like molecules Prenol lipids Sesquiterpenoids Sesquiterpenoids Bisabolane sesquiterpenoids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137444 CCMSLIB00006680044 17880 spectra_filtered.mgf GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.915458 12682000.0 0 0.943847 23 0.000488281 517.331 1 temp/spectra_filtered.mgf17880 1 TAUROURSODEOXYCHOLIC ACID ESI Orbitrap isolated MoNA MoNA:MoNA038724 M+NH4 517.331 0.0 1 N/A N/A C[C@H](CC/C(=N/CCS(=O)(=O)O)/O)[C@H]1CC[C@H]2[C@H]3[C@H](CC[C@]12C)[C@@]4(C)CC[C@H](C[C@H]4C[C@@H]3O)O """InChI=1S/C26H45NO6S/c1-16(4-7-23(30)27-12-13-34(31,32)33)19-5-6-20-24-21(9-11-26(19,20)3)25(2)10-8-18(28)14-17(25)15-22(24)29/h16-22,24,28-29H,4-15H2,1-3H3,(H,27,30)(H,31,32,33)/t16-,17+,18-,19-,20+,21+,22+,24+,25+,26-/m1/s1""" N/A 3 positive MONA 517.331 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C26H45NO6S BHTRKEVKTKCXOH-LBSADWJPSA-N BHTRKEVKTKCXOH Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids|Cholestane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006680044 CCMSLIB00005774145 23651 spectra_filtered.mgf GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.91525 6951000.0 0 1.31382 8 0.000976562 743.301 1 temp/spectra_filtered.mgf23651 1 Massbank:AU219234 Ritonavir|1,3-thiazol-5-ylmethyl N-[(2S,3S,5S)-3-hydroxy-5-[[(2S)-3-methyl-2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]butanoyl]amino]-1,6-diphenylhexan-2-yl]carbamate ESI qTof Isolated Massbank Massbank M+Na 743.302 0.0 1 155213-67-5 N/A CC(C)c1nc(cs1)CN(C)/C(=N\[C@@H](C(C)C)/C(=N\[C@@H](Cc2ccccc2)C[C@@H]([C@H](Cc3ccccc3)/N=C(\O)/OCc4cncs4)O)/O)/O 1S/C37H48N6O5S2/c1-24(2)33(42-36(46)43(5)20-29-22-49-35(40-29)25(3)4)34(45)39-28(16-26-12-8-6-9-13-26)18-32(44)31(17-27-14-10-7-11-15-27)41-37(47)48-21-30-19-38-23-50-30/h6-15,19,22-25,28,31-33,44H,16-18,20-21H2,1-5H3,(H,39,45)(H,41,47)(H,42,46)/t28-,31-,32-,33-/m0/s1 N/A 3 Positive MASSBANK 743.302 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C37H48N6O5S2 NCDNCNXCDXHOMX-XGKFQTDJSA-N NCDNCNXCDXHOMX Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005774145 CCMSLIB00003136458 15444 spectra_filtered.mgf GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.913992 585900.0 0 0.907112 13 0.000488281 538.281 1 temp/spectra_filtered.mgf15444 1 Spectral Match to Taurocholic acid from NIST14 ESI qTof Isolated Data from Joshua Wollam Data deposited by fevargas M+Na 538.281 515.292 1 81243 N/A C[C@H](CCC(=O)NCCS(=O)(=O)O)[C@H]1CC[C@@H]2[C@@]1([C@H](C[C@H]3[C@H]2[C@@H](C[C@H]4[C@@]3(CC[C@H](C4)O)C)O)O)C InChI=1S/C26H45NO7S/c1-15(4-7-23(31)27-10-11-35(32,33)34)18-5-6-19-24-20(14-22(30)26(18,19)3)25(2)9-8-17(28)12-16(25)13-21(24)29/h15-22,24,28-30H,4-14H2,1-3H3,(H,27,31)(H,32,33,34)/t15-,16+,17-,18-,19+,20+,21-,22+,24+,25+,26-/m1/s1 N/A 3 Positive GNPS-NIST14-MATCHES 538.281 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C26H45NO7S WBWWGRHZICKQGZ-HZAMXZRMSA-N WBWWGRHZICKQGZ Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003136458 CCMSLIB00010149158 28811 spectra_filtered.mgf GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.913491 44700000.0 0 0.609876 18 0.000366211 600.468 1 temp/spectra_filtered.mgf28811 1 Polidocanol ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 600.468 582.434 1 N/A N/A CCCCCCCCCCCCOCCOCCOCCOCCOCCOCCOCCOCCOCCO """InChI=1S/C30H62O10/c1-2-3-4-5-6-7-8-9-10-11-13-32-15-17-34-19-21-36-23-25-38-27-29-40-30-28-39-26-24-37-22-20-35-18-16-33-14-12-31/h31H,2-30H2,1H3""" ONJQDTZCDSESIW-UHFFFAOYSA-N 3 Positive MCE-DRUG 600.468 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C30H62O10 ONJQDTZCDSESIW-UHFFFAOYSA-N ONJQDTZCDSESIW Organic oxygen compounds Organooxygen compounds Ethers Glycerolipids Triacylglycerols Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010149158 CCMSLIB00013654994 14524 spectra_filtered.mgf GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.912305 2418400.0 0 2.2558 11 0.000701904 311.154 1 temp/spectra_filtered.mgf14524 1 """related spectra of 'MassbankEU:SM859002 Acetyl-sulfamethoxazole|N-[4-[(5-methyl-1,2-oxazol-3-yl)sulfamoyl]phenyl]acetamide (Delta Mass:-14.016)'""" LC-ESI Orbitrap Crude Pieter Dorrestein Nina Zhao M+H 311.155 0.0 1 N/A N/A N/A N/A N/A 3 Positive PRIVATE-USER 311.155 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze N/A N/A N/A N/A N/A N/A N/A N/A N/A mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013654994 CCMSLIB00005884607 4294 spectra_filtered.mgf GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.911091 18530000.0 0 0.0 10 0.0 220.118 1 temp/spectra_filtered.mgf4294 1 D-PANTOTHENIC ACID - 40.0 eV ESI Orbitrap Isolated Madeleine Ernst Anna Abrahamsson M+H 220.118 0.0 1 137-08-6 N/A CC(C)(CO)C(O)C(=O)NCCC(O)=O InChI=1S/C9H17NO5/c1-9(2,5-11)7(14)8(15)10-4-3-6(12)13/h7,11,14H,3-5H2,1-2H3,(H,10,15)(H,12,13) N/A 1 Positive GNPS-LIBRARY 220.118 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H17NO5 GHOKWGTUZJEAQD-UHFFFAOYSA-N GHOKWGTUZJEAQD Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005884607 CCMSLIB00013654532 18001 spectra_filtered.mgf GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.910729 1872600.0 0 6.3217 7 0.00210571 333.095 1 temp/spectra_filtered.mgf18001 1 related spectra of 'Febuxostat (Delta Mass:15.995)' LC-ESI Orbitrap Crude Pieter Dorrestein Nina Zhao M+H 333.093 0.0 1 N/A N/A N/A N/A N/A 3 Positive PRIVATE-USER 333.093 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze N/A N/A N/A N/A N/A N/A N/A N/A N/A mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013654532 CCMSLIB00010144922 21787 spectra_filtered.mgf GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.909643 8606000.0 0 0.479384 9 0.000152588 318.3 1 temp/spectra_filtered.mgf21787 1 phytosphingosine ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 318.3 317.293 1 N/A N/A CCCCCCCCCCCCCC[C@@H](O)[C@@H](O)[C@@H](N)CO """InChI=1S/C18H39NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17(21)18(22)16(19)15-20/h16-18,20-22H,2-15,19H2,1H3/t16-,17+,18-/m0/s1""" AERBNCYCJBRYDG-KSZLIROESA-N 3 Positive MCE-DRUG 318.3 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C18H39NO3 AERBNCYCJBRYDG-KSZLIROESA-N AERBNCYCJBRYDG Organic nitrogen compounds Organonitrogen compounds Amines Sphingolipids Sphingoid bases Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010144922 CCMSLIB00006678608 712 spectra_filtered.mgf GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.9096 246400000.0 0 4.07269 3 0.000595093 146.117 1 temp/spectra_filtered.mgf712 1 ACETYLCHOLINE ESI Orbitrap isolated MoNA MoNA:MoNA038604 M 146.118 0.0 1 N/A N/A CC(=O)OCC[N+](C)(C)C """InChI=1S/C7H16NO2/c1-7(9)10-6-5-8(2,3)4/h5-6H2,1-4H3/q+1""" N/A 3 positive MONA 146.118 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze N/A OIPILFWXSMYKGL-UHFFFAOYSA-N OIPILFWXSMYKGL Organic nitrogen compounds Organonitrogen compounds Quaternary ammonium salts N/A N/A N/A mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006678608 CCMSLIB00010136056 16806 spectra_filtered.mgf GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.909418 97800000.0 0 0.79901 3 0.000335693 420.136 1 temp/spectra_filtered.mgf16806 1 Dolutegravir ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 420.137 419.129 1 N/A N/A C[C@@H]1CCO[C@H]2Cn3cc(C(=O)NCc4c(F)cc(F)cc4)c(=O)c(O)c3C(=O)N12 """InChI=1S/C20H19F2N3O5/c1-10-4-5-30-15-9-24-8-13(17(26)18(27)16(24)20(29)25(10)15)19(28)23-7-11-2-3-12(21)6-14(11)22/h2-3,6,8,10,15,27H,4-5,7,9H2,1H3,(H,23,28)/t10-,15+/m1/s1""" RHWKPHLQXYSBKR-BMIGLBTASA-N 3 Positive MCE-DRUG 420.137 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C20H19F2N3O5 RHWKPHLQXYSBKR-BMIGLBTASA-N RHWKPHLQXYSBKR Organoheterocyclic compounds Pyridines and derivatives Pyridinecarboxylic acids and derivatives Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010136056 CCMSLIB00003134732 28586 spectra_filtered.mgf GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.909209 35530000.0 0 2.03255 7 0.000610352 300.29 1 temp/spectra_filtered.mgf28586 1 Spectral Match to Palmitoyl ethanolamide from NIST14 ESI qTof Isolated Data from Pieter Dorrestein Data deposited by lfnothias M+H 300.289 299.282 1 544310 N/A CCCCCCCCCCCCCCCC(=O)NCCO InChI=1S/C18H37NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18(21)19-16-17-20/h20H,2-17H2,1H3,(H,19,21) N/A 3 Positive GNPS-NIST14-MATCHES 300.289 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C18H37NO2 HXYVTAGFYLMHSO-UHFFFAOYSA-N HXYVTAGFYLMHSO Organic acids and derivatives Carboximidic acids and derivatives Carboximidic acids Fatty amides N-acyl ethanolamines (endocannabinoids) Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003134732 CCMSLIB00010142286 9690 spectra_filtered.mgf GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.90897 2518500.0 0 0.263 2 4.57764e-05 174.055 1 temp/spectra_filtered.mgf9690 1 Quinoline-2-carboxylic acid ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 174.055 173.048 1 N/A N/A O=C(O)c1nc2ccccc2cc1 """InChI=1S/C10H7NO2/c12-10(13)9-6-5-7-3-1-2-4-8(7)11-9/h1-6H,(H,12,13)""" LOAUVZALPPNFOQ-UHFFFAOYSA-N 3 Positive MCE-DRUG 174.055 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H7NO2 LOAUVZALPPNFOQ-UHFFFAOYSA-N LOAUVZALPPNFOQ Organoheterocyclic compounds Quinolines and derivatives Quinoline carboxylic acids Tryptophan alkaloids|Nicotinic acid alkaloids|Anthranilic acid alkaloids Pyridine alkaloids|Quinoline alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010142286 CCMSLIB00013653958 14342 spectra_filtered.mgf GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.908624 804600.0 0 9.45291 9 0.00512695 542.363 1 temp/spectra_filtered.mgf14342 1 """related spectra of 'maraviroc (Delta Mass:28.03)', 'maraviroc (Delta Mass:28.03)'""" LC-ESI Orbitrap Crude Pieter Dorrestein Nina Zhao M+H 542.368 0.0 1 N/A N/A N/A N/A N/A 3 Positive PRIVATE-USER 542.368 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze N/A N/A N/A N/A N/A N/A N/A N/A N/A mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013653958 CCMSLIB00013652924 16485 spectra_filtered.mgf GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.907511 969800.0 0 0.658877 16 0.000305176 463.176 1 temp/spectra_filtered.mgf16485 1 related spectra of 'sildenafil (Delta Mass:-12.04)' LC-ESI Orbitrap Crude Pieter Dorrestein Nina Zhao M+H 463.176 0.0 1 N/A N/A N/A N/A N/A 3 Positive PRIVATE-USER 463.176 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze N/A N/A N/A N/A N/A N/A N/A N/A N/A mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013652924 CCMSLIB00005775952 21691 spectra_filtered.mgf GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.906959 72368000.0 0 7.9539 18 0.0057373 721.314 1 temp/spectra_filtered.mgf21691 1 Massbank:AU219204 Ritonavir|1,3-thiazol-5-ylmethyl N-[(2S,3S,5S)-3-hydroxy-5-[[(2S)-3-methyl-2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]butanoyl]amino]-1,6-diphenylhexan-2-yl]carbamate ESI qTof Isolated Massbank Massbank M+H 721.32 0.0 1 155213-67-5 N/A CC(C)c1nc(cs1)CN(C)/C(=N\[C@@H](C(C)C)/C(=N\[C@@H](Cc2ccccc2)C[C@@H]([C@H](Cc3ccccc3)/N=C(\O)/OCc4cncs4)O)/O)/O 1S/C37H48N6O5S2/c1-24(2)33(42-36(46)43(5)20-29-22-49-35(40-29)25(3)4)34(45)39-28(16-26-12-8-6-9-13-26)18-32(44)31(17-27-14-10-7-11-15-27)41-37(47)48-21-30-19-38-23-50-30/h6-15,19,22-25,28,31-33,44H,16-18,20-21H2,1-5H3,(H,39,45)(H,41,47)(H,42,46)/t28-,31-,32-,33-/m0/s1 N/A 3 Positive MASSBANK 721.32 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C37H48N6O5S2 NCDNCNXCDXHOMX-XGKFQTDJSA-N NCDNCNXCDXHOMX Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005775952 CCMSLIB00010152484 10037 spectra_filtered.mgf GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.906885 13351000.0 0 7.38966 10 0.00286865 388.201 1 temp/spectra_filtered.mgf10037 1 terazosin ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 388.198 387.191 1 N/A N/A COc1c(OC)cc2c(N)nc(N3CCN(C(=O)C4CCCO4)CC3)nc2c1 """InChI=1S/C19H25N5O4/c1-26-15-10-12-13(11-16(15)27-2)21-19(22-17(12)20)24-7-5-23(6-8-24)18(25)14-4-3-9-28-14/h10-11,14H,3-9H2,1-2H3,(H2,20,21,22)""" VCKUSRYTPJJLNI-UHFFFAOYSA-N 3 Positive MCE-DRUG 388.198 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C19H25N5O4 VCKUSRYTPJJLNI-UHFFFAOYSA-N VCKUSRYTPJJLNI Organoheterocyclic compounds Diazinanes Piperazines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010152484 CCMSLIB00013653934 14869 spectra_filtered.mgf GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.906803 4513000.0 0 4.50186 10 0.00149536 332.164 1 temp/spectra_filtered.mgf14869 1 """related spectra of 'paroxetine (Delta Mass:2.02)', 'paroxetine (Delta Mass:2.02)'""" LC-ESI Orbitrap Crude Pieter Dorrestein Nina Zhao M+H 332.165 0.0 1 N/A N/A N/A N/A N/A 3 Positive PRIVATE-USER 332.165 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze N/A N/A N/A N/A N/A N/A N/A N/A N/A mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013653934 CCMSLIB00005464236 324 spectra_filtered.mgf GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.90678 3003000.0 0 2.945 5 0.000595093 202.068 1 temp/spectra_filtered.mgf324 1 D-MANNOSAMINE ESI Orbitrap Commercial Dorrestein Kelly Weldon M+Na 202.069 179.079 1 5505-63-5 N/A C(C1C(C(C(C(O1)O)N)O)O)O """InChI=1S/C6H13NO5/c7-3-5(10)4(9)2(1-8)12-6(3)11/h2-6,8-11H,1,7H2""" N/A 1 Positive GNPS-MSMLS 202.069 UPDATE-SINGLE-ANNOTATED-GOLD Gold C6H13NO5 MSWZFWKMSRAUBD-UHFFFAOYSA-N MSWZFWKMSRAUBD Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates Aminosugars and aminoglycosides Aminosugars Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464236 CCMSLIB00013644959 10372 spectra_filtered.mgf GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.906659 9359000.0 0 5.88939 8 0.00186157 316.091 1 temp/spectra_filtered.mgf10372 1 related spectra of 'sulfaquinoxaline (Delta Mass:15.01)' LC-ESI Orbitrap Crude Pieter Dorrestein Nina Zhao M+H 316.089 0.0 1 N/A N/A N/A N/A N/A 3 Positive PRIVATE-USER 316.089 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze N/A N/A N/A N/A N/A N/A N/A N/A N/A mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013644959 CCMSLIB00004692294 30025 spectra_filtered.mgf GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.906582 1503000.0 0 0.0 9 0.0 369.133 1 temp/spectra_filtered.mgf30025 1 (1E,4Z,6E)-5-hydroxy-1,7-bis(4-hydroxy-3-methoxyphenyl)hepta-1,4,6-trien-3-one N/A ESI-QFT isolated MoNA MoNA:VF-NPL-QEHF001231 [M+H]+ 369.133 0.0 1 N/A N/A COc1cc(/C=C/C(=O)/C=C(O)/C=C/c2ccc(O)c(OC)c2)ccc1O InChI=1S/C21H20O6/c1-26-20-11-14(5-9-18(20)24)3-7-16(22)13-17(23)8-4-15-6-10-19(25)21(12-15)27-2/h3-13,22,24-25H,1-2H3/b7-3+,8-4+,16-13- N/A 3 positive MONA 369.133 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C21H20O6 ZIUSSTSXXLLKKK-KOBPDPAPSA-N ZIUSSTSXXLLKKK Phenylpropanoids and polyketides Diarylheptanoids Linear diarylheptanoids Diarylheptanoids Linear diarylheptanoids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00004692294 CCMSLIB00013654596 9404 spectra_filtered.mgf GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.906165 6050000.0 0 15.974 6 0.00540161 338.155 1 temp/spectra_filtered.mgf9404 1 related spectra of 'MLS001401453-01!ZOLPIDEM TARTRATE (Delta Mass:29.974)' LC-ESI Orbitrap Crude Pieter Dorrestein Nina Zhao M+H 338.15 0.0 1 N/A N/A N/A N/A N/A 3 Positive PRIVATE-USER 338.15 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze N/A N/A N/A N/A N/A N/A N/A N/A N/A mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013654596 CCMSLIB00003136264 7911 spectra_filtered.mgf GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.906111 13350000.0 0 27.3319 12 167.584 168.595 2 temp/spectra_filtered.mgf7911 1 Spectral Match to Hydroxychloroquine from NIST14 ESI HCD Isolated Data from Rob Knight Data deposited by rsilva M+2H] 168.6 0.0 1 118423 N/A N/A N/A N/A 3 Positive GNPS-NIST14-MATCHES 168.6 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze N/A N/A N/A N/A N/A N/A N/A N/A N/A mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003136264 CCMSLIB00010106992 31658 spectra_filtered.mgf GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.905896 7695000.0 0 3.36676 18 0.00158691 471.345 1 temp/spectra_filtered.mgf31658 1 enoxolone CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 471.347 0.0 1 N/A N/A CC1(C(=O)O)CCC2(C)CCC3(C)C(=CC(=O)C4C5(C)CCC(O)C(C)(C)C5CCC43C)C2C1 """InChI=1S/C30H46O4/c1-25(2)21-8-11-30(7)23(28(21,5)10-9-22(25)32)20(31)16-18-19-17-27(4,24(33)34)13-12-26(19,3)14-15-29(18,30)6/h16,19,21-23,32H,8-15,17H2,1-7H3,(H,33,34)/t19-,21-,22-,23+,26+,27-,28-,29+,30+/m0/s1""" N/A 3 Positive BERKELEY-LAB 471.347 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C30H46O4 MPDGHEJMBKOTSU-UHFFFAOYSA-N MPDGHEJMBKOTSU Lipids and lipid-like molecules Prenol lipids Triterpenoids Triterpenoids Oleanane triterpenoids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010106992 CCMSLIB00013643294 14007 spectra_filtered.mgf GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.905851 4707000.0 0 13.4071 8 0.00598145 446.134 1 temp/spectra_filtered.mgf14007 1 related spectra of 'aripiprazole (Delta Mass:-2.02)' LC-ESI Orbitrap Crude Pieter Dorrestein Nina Zhao M+H 446.14 0.0 1 N/A N/A N/A N/A N/A 3 Positive PRIVATE-USER 446.14 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze N/A N/A N/A N/A N/A N/A N/A N/A N/A mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013643294 CCMSLIB00003138802 17964 spectra_filtered.mgf GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.905757 620300.0 0 0.584308 5 0.000305176 522.286 1 temp/spectra_filtered.mgf17964 1 Spectral Match to Tauroursodeoxycholic acid from NIST14 ESI Q-TOF Isolated Data from Joshua Wollam Data deposited by fevargas M+Na 522.286 0.0 1 14605222 N/A N/A N/A N/A 3 Positive GNPS-NIST14-MATCHES 522.286 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze N/A N/A N/A N/A N/A N/A N/A N/A N/A mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003138802 CCMSLIB00013654620 9946 spectra_filtered.mgf GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.905736 389000.0 0 3.95317 3 0.00119019 301.072 1 temp/spectra_filtered.mgf9946 1 """related spectra of 'Massbank:AU100806 Sulfamethazine|4-amino-N-(4,6-dimethylpyrimidin-2-yl)benzenesulfonamide (Delta Mass:21.984)'""" LC-ESI Orbitrap Crude Pieter Dorrestein Nina Zhao M+H 301.071 0.0 1 N/A N/A N/A N/A N/A 3 Positive PRIVATE-USER 301.071 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze N/A N/A N/A N/A N/A N/A N/A N/A N/A mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013654620 CCMSLIB00013653213 6702 spectra_filtered.mgf GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.904899 4569900.0 0 24.1643 12 0.00744629 308.16 1 temp/spectra_filtered.mgf6702 1 """related spectra of 'chloroquine (Delta Mass:-12.04)', 'hydroxychloroquine (Delta Mass:-28.03)', 'chloroquine (Delta Mass:-12.04)'""" LC-ESI Orbitrap Crude Pieter Dorrestein Nina Zhao M+H 308.153 0.0 1 N/A N/A N/A N/A N/A 3 Positive PRIVATE-USER 308.153 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze N/A N/A N/A N/A N/A N/A N/A N/A N/A mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013653213 CCMSLIB00013653914 19637 spectra_filtered.mgf GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.90436 20228900.0 0 3.67789 11 0.0020752 564.237 1 temp/spectra_filtered.mgf19637 1 """related spectra of 'darunavir (Delta Mass:15.99)', 'darunavir (Delta Mass:15.99)'""" LC-ESI Orbitrap Crude Pieter Dorrestein Nina Zhao M+H 564.235 0.0 1 N/A N/A N/A N/A N/A 3 Positive PRIVATE-USER 564.235 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze N/A N/A N/A N/A N/A N/A N/A N/A N/A mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013653914 CCMSLIB00006678502 4744 spectra_filtered.mgf GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.904179 283000.0 0 0.893179 4 9.91821e-05 111.044 1 temp/spectra_filtered.mgf4744 1 HYDROQUINONE ESI Orbitrap isolated MoNA MoNA:MoNA037661 M+H 111.044 0.0 1 N/A N/A C1=C(C=CC(=C1)O)O """InChI=1S/C6H6O2/c7-5-1-2-6(8)4-3-5/h1-4,7-8H""" N/A 3 positive MONA 111.044 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C6H6O2 QIGBRXMKCJKVMJ-UHFFFAOYSA-N QIGBRXMKCJKVMJ Benzenoids Phenols Benzenediols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006678502 CCMSLIB00003137151 17286 spectra_filtered.mgf GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.903953 7377000.0 0 1.00217 18 0.000427246 426.321 1 temp/spectra_filtered.mgf17286 1 Spectral Match to Cholic acid from NIST14 ESI QQQ Isolated Data from Joshua Wollam Data deposited by fevargas M+NH4 426.321 408.288 1 81254 N/A C[C@H](CCC(=O)O)[C@H]1CC[C@@H]2[C@@]1([C@H](C[C@H]3[C@H]2[C@@H](C[C@H]4[C@@]3(CC[C@H](C4)O)C)O)O)C InChI=1S/C24H40O5/c1-13(4-7-21(28)29)16-5-6-17-22-18(12-20(27)24(16,17)3)23(2)9-8-15(25)10-14(23)11-19(22)26/h13-20,22,25-27H,4-12H2,1-3H3,(H,28,29)/t13-,14+,15-,16-,17+,18+,19-,20+,22+,23+,24-/m1/s1 N/A 3 Positive GNPS-NIST14-MATCHES 426.321 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C24H40O5 BHQCQFFYRZLCQQ-OELDTZBJSA-N BHQCQFFYRZLCQQ Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137151 CCMSLIB00013654458 9862 spectra_filtered.mgf GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.903586 921200.0 0 5.76612 16 0.00262451 455.158 1 temp/spectra_filtered.mgf9862 1 related spectra of 'Clindamycin sulfoxide (Delta Mass:13.98)' LC-ESI Orbitrap Crude Pieter Dorrestein Nina Zhao M+H 455.161 0.0 1 N/A N/A N/A N/A N/A 3 Positive PRIVATE-USER 455.161 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze N/A N/A N/A N/A N/A N/A N/A N/A N/A mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013654458 CCMSLIB00010142205 520 spectra_filtered.mgf GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.903561 3349000.0 0 0.827019 5 0.000137329 166.053 1 temp/spectra_filtered.mgf520 1 L-methionine sulfoxide ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 166.053 165.046 1 N/A N/A C[S+]([O-])CC[C@H](N)C(=O)O """InChI=1S/C5H11NO3S/c1-10(9)3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-,10?/m0/s1""" QEFRNWWLZKMPFJ-YGVKFDHGSA-N 3 Positive MCE-DRUG 166.053 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze N/A QEFRNWWLZKMPFJ-YGVKFDHGSA-N QEFRNWWLZKMPFJ Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues N/A N/A N/A mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010142205 CCMSLIB00013649282 28158 spectra_filtered.mgf GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.903384 1144400.0 0 5.27441 17 0.00238037 451.303 1 temp/spectra_filtered.mgf28158 1 related spectra of 'simvastatin (Delta Mass:-14.02)' LC-ESI Orbitrap Crude Pieter Dorrestein Nina Zhao M+H 451.306 0.0 1 N/A N/A N/A N/A N/A 3 Positive PRIVATE-USER 451.306 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze N/A N/A N/A N/A N/A N/A N/A N/A N/A mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013649282 CCMSLIB00005883948 8018 spectra_filtered.mgf GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.90277 106380000.0 0 3.4223 7 0.000701904 205.098 1 temp/spectra_filtered.mgf8018 1 D-TRYPTOPHAN - 50.0 eV ESI Orbitrap Isolated Madeleine Ernst Anna Abrahamsson M+H 205.097 0.0 1 153-94-6 N/A N[C@H](CC1=CNC2=CC=CC=C12)C(O)=O InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m1/s1 N/A 1 Positive GNPS-LIBRARY 205.097 UPDATE-SINGLE-ANNOTATED-GOLD Gold C11H12N2O2 QIVBCDIJIAJPQS-SECBINFHSA-N QIVBCDIJIAJPQS Organoheterocyclic compounds Indoles and derivatives Indolyl carboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005883948 CCMSLIB00005777153 3732 spectra_filtered.mgf GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.901995 3330000.0 0 3.96427 3 0.000396729 100.076 1 temp/spectra_filtered.mgf3732 1 Massbank:AU277806 N-Methyl-2-pyrrolidone|1-Methyl-2-pyrrolidinone|1-methylpyrrolidin-2-one ESI qTof Isolated Massbank Massbank M+H 100.076 0.0 1 872-50-4 N/A CN1CCCC1=O 1S/C5H9NO/c1-6-4-2-3-5(6)7/h2-4H2,1H3 N/A 3 Positive MASSBANK 100.076 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C5H9NO SECXISVLQFMRJM-UHFFFAOYSA-N SECXISVLQFMRJM Organoheterocyclic compounds Pyrrolidines N-alkylpyrrolidines Ornithine alkaloids Pyrrolidine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005777153 CCMSLIB00013654584 12253 spectra_filtered.mgf GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.901695 6271000.0 0 13.401 11 0.00518799 387.139 1 temp/spectra_filtered.mgf12253 1 related spectra of 'MLS001148257-01!(+)-CIS-DILTIAZEM HYDROCHLORIDE (Delta Mass:-28.031)' LC-ESI Orbitrap Crude Pieter Dorrestein Nina Zhao M+H 387.134 0.0 1 N/A N/A N/A N/A N/A 3 Positive PRIVATE-USER 387.134 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze N/A N/A N/A N/A N/A N/A N/A N/A N/A mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013654584 CCMSLIB00013644872 14570 spectra_filtered.mgf GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.901485 219000000.0 0 11.0977 8 0.00848389 764.465 1 temp/spectra_filtered.mgf14570 1 """related spectra of 'azithromycin (Delta Mass:14.96)', 'clarithromycin (Delta Mass:15.99)', 'erythromycin (Delta Mass:29.99)', 'erythromycin (Delta Mass:30.01)', 'davercin (Delta Mass:4.03)', 'clarithromycin (Delta Mass:15.99)'""" LC-ESI Orbitrap Crude Pieter Dorrestein Nina Zhao M+H 764.474 0.0 1 N/A N/A N/A N/A N/A 3 Positive PRIVATE-USER 764.474 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze N/A N/A N/A N/A N/A N/A N/A N/A N/A mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013644872 CCMSLIB00003139700 31250 spectra_filtered.mgf GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.899976 529500.0 0 0.0 7 0.0 311.164 1 temp/spectra_filtered.mgf31250 1 Spectral Match to Avobenzone from NIST14 ESI qTof Isolated Data from Katrina Waters;Yoshihiro Kawaoka;Richard Smith;Thomas Metz;Ralph Baric Data deposited by alchemistmatt M+H 311.164 310.157 1 70356091 N/A CC(C)(C)C1=CC=C(C=C1)C(=O)CC(=O)C2=CC=C(C=C2)OC InChI=1S/C20H22O3/c1-20(2,3)16-9-5-14(6-10-16)18(21)13-19(22)15-7-11-17(23-4)12-8-15/h5-12H,13H2,1-4H3 N/A 3 Positive GNPS-NIST14-MATCHES 311.164 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C20H22O3 XNEFYCZVKIDDMS-UHFFFAOYSA-N XNEFYCZVKIDDMS Phenylpropanoids and polyketides Linear 1,3-diarylpropanoids Chalcones and dihydrochalcones Flavonoids Chalcones Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003139700 CCMSLIB00013654595 12353 spectra_filtered.mgf GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.899844 5909000.0 0 18.8287 7 0.00610352 324.167 1 temp/spectra_filtered.mgf12353 1 related spectra of 'MLS001401453-01!ZOLPIDEM TARTRATE (Delta Mass:15.995)' LC-ESI Orbitrap Crude Pieter Dorrestein Nina Zhao M+H 324.161 0.0 1 N/A N/A N/A N/A N/A 3 Positive PRIVATE-USER 324.161 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze N/A N/A N/A N/A N/A N/A N/A N/A N/A mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013654595 CCMSLIB00013655059 10724 spectra_filtered.mgf GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.899729 5369000.0 0 15.9866 10 0.00598145 374.159 1 temp/spectra_filtered.mgf10724 1 related spectra of 'Quetiapine Sulfoxide (Delta Mass:-26.016)' LC-ESI Orbitrap Crude Pieter Dorrestein Nina Zhao M+H 374.153 0.0 1 N/A N/A N/A N/A N/A 3 Positive PRIVATE-USER 374.153 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze N/A N/A N/A N/A N/A N/A N/A N/A N/A mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013655059 CCMSLIB00013643019 31989 spectra_filtered.mgf GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.899585 9378000.0 0 0.373115 23 0.000244141 654.331 1 temp/spectra_filtered.mgf31989 1 related spectra of 'framycetin (Delta Mass:17.03)' LC-ESI Orbitrap Crude Pieter Dorrestein Nina Zhao M+H 654.331 0.0 1 N/A N/A N/A N/A N/A 3 Positive PRIVATE-USER 654.331 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze N/A N/A N/A N/A N/A N/A N/A N/A N/A mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013643019 CCMSLIB00013655084 15286 spectra_filtered.mgf GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.899504 268860000.0 0 4.10702 9 0.00128174 312.084 1 temp/spectra_filtered.mgf15286 1 related spectra of 'SULFADOXINE (Delta Mass:1.003)' LC-ESI Orbitrap Crude Pieter Dorrestein Nina Zhao M+H 312.085 0.0 1 N/A N/A N/A N/A N/A 3 Positive PRIVATE-USER 312.085 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze N/A N/A N/A N/A N/A N/A N/A N/A N/A mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013655084 CCMSLIB00013654764 14219 spectra_filtered.mgf GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.899407 6936000.0 0 9.13677 5 0.00221252 242.154 1 temp/spectra_filtered.mgf14219 1 """related spectra of 'Massbank:AU267103 Diphenhydramine|2-benzhydryloxy-N,N-dimethylethanamine (Delta Mass:-14.016)'""" LC-ESI Orbitrap Crude Pieter Dorrestein Nina Zhao M+H 242.156 0.0 1 N/A N/A N/A N/A N/A 3 Positive PRIVATE-USER 242.156 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze N/A N/A N/A N/A N/A N/A N/A N/A N/A mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013654764 CCMSLIB00013652936 16099 spectra_filtered.mgf GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.899202 1621100.0 0 1.24234 16 0.000549316 442.164 1 temp/spectra_filtered.mgf16099 1 related spectra of 'losartan (Delta Mass:18.99)' LC-ESI Orbitrap Crude Pieter Dorrestein Nina Zhao M+H 442.164 0.0 1 N/A N/A N/A N/A N/A 3 Positive PRIVATE-USER 442.164 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze N/A N/A N/A N/A N/A N/A N/A N/A N/A mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013652936 CCMSLIB00013643913 19885 spectra_filtered.mgf GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.898699 136300.0 0 2.62843 6 0.000854492 325.097 1 temp/spectra_filtered.mgf19885 1 related spectra of 'sulfamoxole (Delta Mass:57.02)' LC-ESI Orbitrap Crude Pieter Dorrestein Nina Zhao M+H 325.096 0.0 1 N/A N/A N/A N/A N/A 3 Positive PRIVATE-USER 325.096 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze N/A N/A N/A N/A N/A N/A N/A N/A N/A mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013643913 CCMSLIB00010134318 11819 spectra_filtered.mgf GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.898304 2877500.0 0 5.3163 3 0.00268555 505.151 1 temp/spectra_filtered.mgf11819 1 Clindamycin phosphate ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 505.153 504.146 1 N/A N/A CCC[C@@H]1C[C@@H](C(=O)N[C@@H]([C@H]2O[C@H](SC)[C@H](OP(=O)(O)O)[C@@H](O)[C@H]2O)[C@H](C)Cl)N(C)C1 """InChI=1S/C18H34ClN2O8PS/c1-5-6-10-7-11(21(3)8-10)17(24)20-12(9(2)19)15-13(22)14(23)16(18(28-15)31-4)29-30(25,26)27/h9-16,18,22-23H,5-8H2,1-4H3,(H,20,24)(H2,25,26,27)/t9-,10+,11-,12+,13+,14-,15+,16+,18+/m0/s1""" UFUVLHLTWXBHGZ-MGZQPHGTSA-N 3 Positive MCE-DRUG 505.153 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C18H34ClN2O8PS UFUVLHLTWXBHGZ-MGZQPHGTSA-N UFUVLHLTWXBHGZ Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Aminosugars and aminoglycosides Aminoglycosides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010134318 CCMSLIB00005464934 16751 spectra_filtered.mgf GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.898256 1301000.0 0 0.779934 17 0.000305176 391.284 1 temp/spectra_filtered.mgf16751 1 """(4R)-4-((3R,5S,7S,9S,10S,12S,13R,14S,17R)-3,7,12-trihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoic acid""" ESI qTof crude Dorrestein Emily Gentry M-H2O+H 391.284 408.288 1 [H][C@@]1([C@@H](O)C[C@H]2[C@]3(C)CC[C@@H](O)C2)[C@@H]3C[C@H](O)[C@@]4(C)[C@H]1CC[C@@H]4[C@@H](CCC(O)=O)C """InChI=1S/C24H40O5/c1-13(4-7-21(28)29)16-5-6-17-22-18(12-20(27)24(16,17)3)23(2)9-8-15(25)10-14(23)11-19(22)26/h13-20,22,25-27H,4-12H2,1-3H3,(H,28,29)/t13-,14+,15-,16-,17+,18+,19+,20+,22+,23+,24-/m1/s1""" N/A 1 Positive BILELIB19 391.284 UPDATE-SINGLE-ANNOTATED-GOLD Gold C24H40O5 BHQCQFFYRZLCQQ-UTLSPDKDSA-N BHQCQFFYRZLCQQ Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464934 CCMSLIB00013655307 12572 spectra_filtered.mgf GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.897658 3839000.0 0 2.95882 9 0.00119019 402.251 1 temp/spectra_filtered.mgf12572 1 related spectra of 'buspirone (Delta Mass:15.995)' LC-ESI Orbitrap Crude Pieter Dorrestein Nina Zhao M+H 402.25 0.0 1 N/A N/A N/A N/A N/A 3 Positive PRIVATE-USER 402.25 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze N/A N/A N/A N/A N/A N/A N/A N/A N/A mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013655307 CCMSLIB00010109058 7274 spectra_filtered.mgf GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.896648 1688000.0 0 0.589884 8 0.000106812 181.072 1 temp/spectra_filtered.mgf7274 1 theobromine CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 181.072 0.0 1 N/A N/A Cn1cnc2c1c(O)nc(=O)n2C """InChI=1S/C7H8N4O2/c1-10-3-8-5-4(10)6(12)9-7(13)11(5)2/h3H,1-2H3,(H,9,12,13)""" N/A 3 Positive BERKELEY-LAB 181.072 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C7H8N4O2 YAPQBXQYLJRXSA-UHFFFAOYSA-N YAPQBXQYLJRXSA Organoheterocyclic compounds Imidazopyrimidines Purines and purine derivatives Pseudoalkaloids Purine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010109058 CCMSLIB00010152484 11629 spectra_filtered.mgf GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.896593 1949000.0 0 1.88672 10 0.000732422 388.197 1 temp/spectra_filtered.mgf11629 1 terazosin ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 388.198 387.191 1 N/A N/A COc1c(OC)cc2c(N)nc(N3CCN(C(=O)C4CCCO4)CC3)nc2c1 """InChI=1S/C19H25N5O4/c1-26-15-10-12-13(11-16(15)27-2)21-19(22-17(12)20)24-7-5-23(6-8-24)18(25)14-4-3-9-28-14/h10-11,14H,3-9H2,1-2H3,(H2,20,21,22)""" VCKUSRYTPJJLNI-UHFFFAOYSA-N 3 Positive MCE-DRUG 388.198 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C19H25N5O4 VCKUSRYTPJJLNI-UHFFFAOYSA-N VCKUSRYTPJJLNI Organoheterocyclic compounds Diazinanes Piperazines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010152484 CCMSLIB00010142923 9008 spectra_filtered.mgf GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.89625 2096100.0 0 0.974946 4 0.000213623 219.113 1 temp/spectra_filtered.mgf9008 1 N-Acetyl-5-hydroxytryptamine ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 219.113 218.106 0 N/A N/A CC(=O)NCCc1c[nH]c2c1cc(O)cc2 """InChI=1S/C12H14N2O2/c1-8(15)13-5-4-9-7-14-12-3-2-10(16)6-11(9)12/h2-3,6-7,14,16H,4-5H2,1H3,(H,13,15)""" MVAWJSIDNICKHF-UHFFFAOYSA-N 3 Positive MCE-DRUG 219.113 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C12H14N2O2 MVAWJSIDNICKHF-UHFFFAOYSA-N MVAWJSIDNICKHF Organoheterocyclic compounds Indoles and derivatives Hydroxyindoles Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010142923 CCMSLIB00005884003 8762 spectra_filtered.mgf GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.895896 662200.0 0 63.8276 3 0.00830078 130.042 1 temp/spectra_filtered.mgf8762 1 5-OXO-D-PROLINE - 60.0 eV ESI Orbitrap Isolated Madeleine Ernst Anna Abrahamsson M+H 130.05 0.0 1 4042-36-8 N/A OC(=O)C1CCC(=O)N1 InChI=1S/C5H7NO3/c7-4-2-1-3(6-4)5(8)9/h3H,1-2H2,(H,6,7)(H,8,9) N/A 1 Positive GNPS-LIBRARY 130.05 UPDATE-SINGLE-ANNOTATED-GOLD Gold C5H7NO3 ODHCTXKNWHHXJC-UHFFFAOYSA-N ODHCTXKNWHHXJC Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005884003 CCMSLIB00013653963 23580 spectra_filtered.mgf GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.895857 564200.0 0 9.56971 7 0.00375366 392.248 1 temp/spectra_filtered.mgf23580 1 related spectra of 'valsartan (Delta Mass:-43.99)' LC-ESI Orbitrap Crude Pieter Dorrestein Nina Zhao M+H 392.244 0.0 1 N/A N/A N/A N/A N/A 3 Positive PRIVATE-USER 392.244 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze N/A N/A N/A N/A N/A N/A N/A N/A N/A mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013653963 CCMSLIB00013655115 17226 spectra_filtered.mgf GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.895195 1048000.0 0 1.18684 5 0.000396729 334.273 1 temp/spectra_filtered.mgf17226 1 related spectra of 'Spectral Match to Benzyldodecyldimethylammonium from NIST14 (Delta Mass:29.974)' LC-ESI Orbitrap Crude Pieter Dorrestein Nina Zhao M 334.273 0.0 1 N/A N/A N/A N/A N/A 3 Positive PRIVATE-USER 334.273 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze N/A N/A N/A N/A N/A N/A N/A N/A N/A mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013655115 CCMSLIB00013645485 19604 spectra_filtered.mgf GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.894436 2362000.0 0 3.27947 6 0.00244141 744.453 1 temp/spectra_filtered.mgf19604 1 """related spectra of 'clarithromycin (Delta Mass:-4.03)', 'clarithromycin (Delta Mass:-4.03)', 'erythromycin (Delta Mass:27.99)'""" LC-ESI Orbitrap Crude Pieter Dorrestein Nina Zhao M+H 744.451 0.0 1 N/A N/A N/A N/A N/A 3 Positive PRIVATE-USER 744.451 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze N/A N/A N/A N/A N/A N/A N/A N/A N/A mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013645485 CCMSLIB00006113132 1445 spectra_filtered.mgf GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.894425 637000.0 0 1.49532 7 0.000305176 204.087 1 temp/spectra_filtered.mgf1445 1 N-acetyl-beta-D-galactosamine - 40.0 eV ESI Orbitrap Isolated PI Data Collector Unknown 204.087 0.0 1 N/A CC(=O)N[C@@H](C=O)[C@H]([C@H]([C@@H](CO)O)O)O InChI=1S/C8H15NO6/c1-4(12)9-5(2-10)7(14)8(15)6(13)3-11/h2,5-8,11,13-15H,3H2,1H3,(H,9,12)/t5-,6+,7+,8-/m0/s1 N/A 1 Positive BIRMINGHAM-UHPLC-MS-POS 204.087 UPDATE-SINGLE-ANNOTATED-GOLD Gold C8H15NO6 MBLBDJOUHNCFQT-OSMVPFSASA-N MBLBDJOUHNCFQT Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates Aminosugars and aminoglycosides Aminosugars Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006113132 CCMSLIB00006439446 7191 spectra_filtered.mgf GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.894147 4039000.0 0 29.0462 7 0.00790405 272.128 1 temp/spectra_filtered.mgf7191 1 Higenamine ESI Orbitrap Commercial standard BMDMS-NP BMDMS-NP [M+H]+ 272.12 271.121 1 N/A N/A OC1=CC=C(C=C1)CC2NCCC3=CC(O)=C(O)C=C32 InChI=1S/C16H17NO3/c18-12-3-1-10(2-4-12)7-14-13-9-16(20)15(19)8-11(13)5-6-17-14/h1-4,8-9,14,17-20H,5-7H2 N/A 1 Positive BMDMS-NP 272.12 UPDATE-SINGLE-ANNOTATED-GOLD Gold C16H17NO3 WZRCQWQRFZITDX-UHFFFAOYSA-N WZRCQWQRFZITDX Organoheterocyclic compounds Isoquinolines and derivatives Benzylisoquinolines Tyrosine alkaloids Isoquinoline alkaloids|Tetrahydroisoquinoline alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006439446 CCMSLIB00013646572 15692 spectra_filtered.mgf GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.894029 204000.0 0 2.37355 11 0.0010376 437.151 1 temp/spectra_filtered.mgf15692 1 """related spectra of 'losartan (Delta Mass:13.98)', 'losartan (Delta Mass:13.98)'""" LC-ESI Orbitrap Crude Pieter Dorrestein Nina Zhao M+H 437.15 0.0 1 N/A N/A N/A N/A N/A 3 Positive PRIVATE-USER 437.15 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze N/A N/A N/A N/A N/A N/A N/A N/A N/A mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013646572 CCMSLIB00010145241 3562 spectra_filtered.mgf GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.892716 1992300.0 0 1.945 3 0.000579834 298.114 1 temp/spectra_filtered.mgf3562 1 7-Methylguanosine ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 298.115 298.115 1 N/A N/A Cn1c[n+]([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c2c1c(=O)[nH]c(N)n2 """InChI=1S/C11H15N5O5/c1-15-3-16(8-5(15)9(20)14-11(12)13-8)10-7(19)6(18)4(2-17)21-10/h3-4,6-7,10,17-19H,2H2,1H3,(H2-,12,13,14,20)/p+1/t4-,6-,7-,10-/m1/s1""" OGHAROSJZRTIOK-KQYNXXCUSA-O 3 Positive MCE-DRUG 298.115 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze N/A OGHAROSJZRTIOK-KQYNXXCUSA-O OGHAROSJZRTIOK N/A N/A N/A N/A N/A N/A mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010145241 CCMSLIB00010103032 1923 spectra_filtered.mgf GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.891788 2000800.0 0 1.13624 2 0.000610352 537.168 1 temp/spectra_filtered.mgf1923 1 inosine CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI 2M+H 537.169 0.0 1 N/A N/A OC[C@H]1O[C@@H](n2cnc3c(O)ncnc32)[C@H](O)[C@@H]1O """InChI=1S/C10H12N4O5/c15-1-4-6(16)7(17)10(19-4)14-3-13-5-8(14)11-2-12-9(5)18/h2-4,6-7,10,15-17H,1H2,(H,11,12,18)/t4-,6-,7-,10-/m1/s1""" N/A 3 Positive BERKELEY-LAB 537.169 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H12N4O5 UGQMRVRMYYASKQ-KQYNXXCUSA-N UGQMRVRMYYASKQ N/A N/A N/A Nucleosides Purine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010103032 CCMSLIB00013642869 10049 spectra_filtered.mgf GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.89154 3208800.0 0 1.85058 3 0.000442505 239.118 1 temp/spectra_filtered.mgf10049 1 related spectra of 'yohimbine (Delta Mass:-116.08)' LC-ESI Orbitrap Crude Pieter Dorrestein Nina Zhao M+H 239.117 0.0 1 N/A N/A N/A N/A N/A 3 Positive PRIVATE-USER 239.117 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze N/A N/A N/A N/A N/A N/A N/A N/A N/A mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013642869 CCMSLIB00006678903 6405 spectra_filtered.mgf GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.891326 4831000.0 0 3.31122 3 0.00050354 152.07 1 temp/spectra_filtered.mgf6405 1 4-ACETAMIDOPHENOL ESI Orbitrap isolated MoNA MoNA:MoNA038819 M+H 152.071 0.0 1 N/A N/A C/C(=N/C1=CC=C(C=C1)O)/O """InChI=1S/C8H9NO2/c1-6(10)9-7-2-4-8(11)5-3-7/h2-5,11H,1H3,(H,9,10)""" N/A 3 positive MONA 152.071 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C8H9NO2 RZVAJINKPMORJF-UHFFFAOYSA-N RZVAJINKPMORJF Benzenoids Phenols 1-hydroxy-2-unsubstituted benzenoids Phenolic acids (C6-C1) Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006678903 CCMSLIB00005777065 8861 spectra_filtered.mgf GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.891247 850000.0 0 37.932 10 0.00880432 232.117 1 temp/spectra_filtered.mgf8861 1 Massbank:AU270106 N-Formyl-4-aminoantipyrine|4-Formylaminoantipyrine|N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)formamide ESI qTof Isolated Massbank Massbank M+H 232.108 0.0 1 1672-58-8 N/A CN1N(C(=O)C(NC=O)=C1C)C1=CC=CC=C1 1S/C12H13N3O2/c1-9-11(13-8-16)12(17)15(14(9)2)10-6-4-3-5-7-10/h3-8H,1-2H3,(H,13,16) N/A 3 Positive MASSBANK 232.108 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C12H13N3O2 WSJBSKRPKADYRQ-UHFFFAOYSA-N WSJBSKRPKADYRQ Organoheterocyclic compounds Azoles Pyrazoles Anthranilic acid alkaloids Quinazoline alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005777065 CCMSLIB00005773253 20991 spectra_filtered.mgf GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.891147 1311000.0 0 2.37087 14 0.00088501 373.286 1 temp/spectra_filtered.mgf20991 1 Massbank:AU270206 Finasteride|(1S,3aS,3bS,5aR,9aR,9bS,11aS)-N-tert-butyl-9a,11a-dimethyl-7-oxo-1,2,3,3a,3b,4,5,5a,6,9b,10,11-dodecahydroindeno[5,4-f]quinoline-1-carboxamide ESI qTof Isolated Massbank Massbank M+H 373.285 0.0 1 98319-26-7 N/A CC(C)(C)NC(=O)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4NC(=O)C=C[C@]4(C)[C@H]3CC[C@]12C 1S/C23H36N2O2/c1-21(2,3)25-20(27)17-8-7-15-14-6-9-18-23(5,13-11-19(26)24-18)16(14)10-12-22(15,17)4/h11,13-18H,6-10,12H2,1-5H3,(H,24,26)(H,25,27)/t14-,15-,16-,17+,18+,22-,23+/m0/s1 N/A 3 Positive MASSBANK 373.285 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C23H36N2O2 DBEPLOCGEIEOCV-WSBQPABSSA-N DBEPLOCGEIEOCV Lipids and lipid-like molecules Steroids and steroid derivatives Androstane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005773253 CCMSLIB00005883873 2658 spectra_filtered.mgf GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.890742 6800000.0 0 0.538289 3 9.15527e-05 170.081 1 temp/spectra_filtered.mgf2658 1 PYRIDOXINE - 70.0 eV ESI Orbitrap Isolated Madeleine Ernst Anna Abrahamsson M+H 170.081 0.0 1 65-23-6 N/A CC1=NC=C(CO)C(CO)=C1O InChI=1S/C8H11NO3/c1-5-8(12)7(4-11)6(3-10)2-9-5/h2,10-12H,3-4H2,1H3 N/A 1 Positive GNPS-LIBRARY 170.081 UPDATE-SINGLE-ANNOTATED-GOLD Gold C8H11NO3 LXNHXLLTXMVWPM-UHFFFAOYSA-N LXNHXLLTXMVWPM Organoheterocyclic compounds Pyridines and derivatives Pyridoxines Nicotinic acid alkaloids Pyridine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005883873 CCMSLIB00005464413 677 spectra_filtered.mgf GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.890595 5821000.0 0 0.459237 2 0.000213623 465.169 1 temp/spectra_filtered.mgf677 1 N-ACETYLGLUCOSAMINE ESI Orbitrap Commercial Dorrestein Kelly Weldon 2M+Na 465.169 221.09 1 7512-17-6 N/A CC(=O)N[C@H]1C(O)O[C@H](CO)[C@@H](O)[C@@H]1O """InChI=1S/C8H15NO6/c1-3(11)9-5-7(13)6(12)4(2-10)15-8(5)14/h4-8,10,12-14H,2H2,1H3,(H,9,11)/t4-,5-,6-,7-,8?/m1/s1""" N/A 1 Positive GNPS-MSMLS 465.169 UPDATE-SINGLE-ANNOTATED-GOLD Gold C8H15NO6 OVRNDRQMDRJTHS-RTRLPJTCSA-N OVRNDRQMDRJTHS Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates Aminosugars and aminoglycosides Aminosugars Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464413 CCMSLIB00003137290 29313 spectra_filtered.mgf GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.890549 648300.0 0 0.34255 8 9.15527e-05 267.268 1 temp/spectra_filtered.mgf29313 1 Spectral Match to cis,cis-9,12-Octadecadien-1-ol from NIST14 ESI HCD Isolated Data from Pieter C Dorrestein Data deposited by negarg M+H 267.268 0.0 1 506434 N/A N/A N/A N/A 3 Positive GNPS-NIST14-MATCHES 267.268 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze N/A N/A N/A N/A N/A N/A N/A N/A N/A mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137290 CCMSLIB00013642964 5399 spectra_filtered.mgf GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.890136 137800.0 0 11.3574 7 0.00378418 333.194 1 temp/spectra_filtered.mgf5399 1 related spectra of 'eletriptan (Delta Mass:-49.99)' LC-ESI Orbitrap Crude Pieter Dorrestein Nina Zhao M+H 333.19 0.0 1 N/A N/A N/A N/A N/A 3 Positive PRIVATE-USER 333.19 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze N/A N/A N/A N/A N/A N/A N/A N/A N/A mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013642964 CCMSLIB00013646582 22713 spectra_filtered.mgf GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.88937 15460000.0 0 1.31436 19 0.000732422 557.244 1 temp/spectra_filtered.mgf22713 1 related spectra of 'atorvastatin (Delta Mass:-2.02)' LC-ESI Orbitrap Crude Pieter Dorrestein Nina Zhao M+H 557.245 0.0 1 N/A N/A N/A N/A N/A 3 Positive PRIVATE-USER 557.245 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze N/A N/A N/A N/A N/A N/A N/A N/A N/A mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013646582 CCMSLIB00013655121 11453 spectra_filtered.mgf GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.88926 4886000.0 0 5.8092 11 0.00170898 294.188 1 temp/spectra_filtered.mgf11453 1 related spectra of 'Spectral Match to Cyclobenzaprine from NIST14 (Delta Mass:18.01)' LC-ESI Orbitrap Crude Pieter Dorrestein Nina Zhao M+H 294.186 0.0 1 N/A N/A N/A N/A N/A 3 Positive PRIVATE-USER 294.186 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze N/A N/A N/A N/A N/A N/A N/A N/A N/A mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013655121 CCMSLIB00013644044 9885 spectra_filtered.mgf GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.887567 6255000.0 0 0.999883 8 0.000244141 244.169 1 temp/spectra_filtered.mgf9885 1 related spectra of 'dextromethorphan (Delta Mass:-14.02)' LC-ESI Orbitrap Crude Pieter Dorrestein Nina Zhao M+H 244.169 0.0 1 N/A N/A N/A N/A N/A 3 Positive PRIVATE-USER 244.169 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze N/A N/A N/A N/A N/A N/A N/A N/A N/A mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013644044 CCMSLIB00013643730 21770 spectra_filtered.mgf GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.887494 583900.0 0 1.90661 13 0.000946045 496.191 1 temp/spectra_filtered.mgf21770 1 related spectra of 'rosuvastatin (Delta Mass:14.02)' LC-ESI Orbitrap Crude Pieter Dorrestein Nina Zhao M+H 496.192 0.0 1 N/A N/A N/A N/A N/A 3 Positive PRIVATE-USER 496.192 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze N/A N/A N/A N/A N/A N/A N/A N/A N/A mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013643730 CCMSLIB00013642243 1674 spectra_filtered.mgf GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.887455 2768800.0 0 0.517179 6 0.000183105 354.047 1 temp/spectra_filtered.mgf1674 1 related spectra of 'famotidine (Delta Mass:15.99)' LC-ESI Orbitrap Crude Pieter Dorrestein Nina Zhao M+H 354.047 0.0 1 N/A N/A N/A N/A N/A 3 Positive PRIVATE-USER 354.047 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze N/A N/A N/A N/A N/A N/A N/A N/A N/A mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013642243 CCMSLIB00000210039 9206 spectra_filtered.mgf GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.886855 1991000.0 0 0.0 6 0.0 250.18 1 temp/spectra_filtered.mgf9206 1 Massbank:EA265710 N,O-Didesmethylvenlafaxine|4-[1-(1-Hydroxycyclohexyl)-2-(methylamino)ethyl]phenol ESI LC-ESI-ITFT Isolated Putative Massbank Match Massbank [M+H]+ 250.18 0.0 1 135308-74-6 N/A OC2(C(c1ccc(O)cc1)CNC)CCCCC2 1S/C15H23NO2/c1-16-11-14(12-5-7-13(17)8-6-12)15(18)9-3-2-4-10-15/h5-8,14,16-18H,2-4,9-11H2,1H3 N/A 3 Positive MASSBANK 250.18 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C15H23NO2 MMSWXJSQCAEDLK-UHFFFAOYSA-N MMSWXJSQCAEDLK Organic oxygen compounds Organooxygen compounds Alcohols and polyols Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000210039 CCMSLIB00013652563 20110 spectra_filtered.mgf GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.886525 4259000.0 0 3.35704 10 0.0010376 309.082 1 temp/spectra_filtered.mgf20110 1 related spectra of 'sertraline (Delta Mass:3.00)' LC-ESI Orbitrap Crude Pieter Dorrestein Nina Zhao M+H 309.081 0.0 1 N/A N/A N/A N/A N/A 3 Positive PRIVATE-USER 309.081 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze N/A N/A N/A N/A N/A N/A N/A N/A N/A mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013652563 CCMSLIB00013653979 14171 spectra_filtered.mgf GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.886434 1651900.0 0 2.84534 13 0.00131226 461.197 1 temp/spectra_filtered.mgf14171 1 related spectra of 'sildenafil (Delta Mass:-14.02)' LC-ESI Orbitrap Crude Pieter Dorrestein Nina Zhao M+H 461.195 0.0 1 N/A N/A N/A N/A N/A 3 Positive PRIVATE-USER 461.195 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze N/A N/A N/A N/A N/A N/A N/A N/A N/A mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013653979 CCMSLIB00013654487 10068 spectra_filtered.mgf GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.886333 23604000.0 0 9.14239 5 0.00299072 327.13 1 temp/spectra_filtered.mgf10068 1 related spectra of 'Desloratadine (Delta Mass:15.995)' LC-ESI Orbitrap Crude Pieter Dorrestein Nina Zhao M+H 327.127 0.0 1 N/A N/A N/A N/A N/A 3 Positive PRIVATE-USER 327.127 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze N/A N/A N/A N/A N/A N/A N/A N/A N/A mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013654487 CCMSLIB00013655113 14407 spectra_filtered.mgf GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.886324 362300.0 0 1.99304 7 0.000610352 306.243 1 temp/spectra_filtered.mgf14407 1 related spectra of 'Spectral Match to Benzyldodecyldimethylammonium from NIST14 (Delta Mass:1.943)' LC-ESI Orbitrap Crude Pieter Dorrestein Nina Zhao M 306.242 0.0 1 N/A N/A N/A N/A N/A 3 Positive PRIVATE-USER 306.242 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze N/A N/A N/A N/A N/A N/A N/A N/A N/A mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013655113 CCMSLIB00010011921 7714 spectra_filtered.mgf GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.88569 2097400.0 0 7.39885 2 0.00100708 136.112 1 temp/spectra_filtered.mgf7714 1 amphetamine LC-ESI Orbitrap Crude Pieter C. Dorrestein Haoqi Nina Zhao M+H 136.113 135.105 1 300-62-9 NC(C)Cc1ccccc1 KWTSXDURSIMDCE-UHFFFAOYSA-N 3 Positive GNPS-LIBRARY 136.113 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H13N KWTSXDURSIMDCE-UHFFFAOYSA-N KWTSXDURSIMDCE Benzenoids Benzene and substituted derivatives Phenethylamines Pseudoalkaloids Phenylalanine-derived alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010011921 CCMSLIB00010130383 12983 spectra_filtered.mgf GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.885636 3889100.0 0 0.671242 6 0.000274658 409.179 1 temp/spectra_filtered.mgf12983 1 TAMSULOSIN ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 409.179 408.172 1 N/A N/A CCOc1ccccc1OCCN[C@H](C)Cc1cc(S(N)(=O)=O)c(OC)cc1 """InChI=1S/C20H28N2O5S/c1-4-26-17-7-5-6-8-18(17)27-12-11-22-15(2)13-16-9-10-19(25-3)20(14-16)28(21,23)24/h5-10,14-15,22H,4,11-13H2,1-3H3,(H2,21,23,24)/t15-/m1/s1""" DRHKJLXJIQTDTD-OAHLLOKOSA-N 3 Positive MCE-DRUG 409.179 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C20H28N2O5S DRHKJLXJIQTDTD-OAHLLOKOSA-N DRHKJLXJIQTDTD Benzenoids Benzene and substituted derivatives Phenethylamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010130383 CCMSLIB00013650722 19902 spectra_filtered.mgf GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.885147 10547000.0 0 0.11174 16 6.10352e-05 546.226 1 temp/spectra_filtered.mgf19902 1 """related spectra of 'darunavir (Delta Mass:-2.02)', 'darunavir (Delta Mass:-2.02)'""" LC-ESI Orbitrap Crude Pieter Dorrestein Nina Zhao M+H 546.226 0.0 1 N/A N/A N/A N/A N/A 3 Positive PRIVATE-USER 546.226 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze N/A N/A N/A N/A N/A N/A N/A N/A N/A mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013650722 CCMSLIB00013649313 7101 spectra_filtered.mgf GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.883386 936700.0 0 4.2306 9 0.00143433 339.038 1 temp/spectra_filtered.mgf7101 1 related spectra of 'famotidine (Delta Mass:0.98)' LC-ESI Orbitrap Crude Pieter Dorrestein Nina Zhao M+H 339.036 0.0 1 N/A N/A N/A N/A N/A 3 Positive PRIVATE-USER 339.036 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze N/A N/A N/A N/A N/A N/A N/A N/A N/A mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013649313 CCMSLIB00013655292 13995 spectra_filtered.mgf GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.883159 1859000.0 0 1.34374 11 0.000610352 454.221 1 temp/spectra_filtered.mgf13995 1 related spectra of 'amitriptyline (Delta Mass:176.032)' LC-ESI Orbitrap Crude Pieter Dorrestein Nina Zhao M+H 454.22 0.0 1 N/A N/A N/A N/A N/A 3 Positive PRIVATE-USER 454.22 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze N/A N/A N/A N/A N/A N/A N/A N/A N/A mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013655292 CCMSLIB00005760254 19216 spectra_filtered.mgf GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.883113 748500.0 0 1.77831 15 0.000793457 446.185 1 temp/spectra_filtered.mgf19216 1 Massbank:LU046702 Glipizide|N-[2-[4-(cyclohexylcarbamoylsulfamoyl)phenyl]ethyl]-5-methylpyrazine-2-carboxamide ESI Hybrid FT Isolated Massbank Massbank M+H 446.186 0.0 1 29094-66-4 N/A CC1=NC=C(N=C1)C(=O)NCCC1=CC=C(C=C1)S(=O)(=O)NC(=O)NC1CCCCC1 1S/C21H27N5O4S/c1-15-13-24-19(14-23-15)20(27)22-12-11-16-7-9-18(10-8-16)31(29,30)26-21(28)25-17-5-3-2-4-6-17/h7-10,13-14,17H,2-6,11-12H2,1H3,(H,22,27)(H2,25,26,28) N/A 3 Positive MASSBANK 446.186 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C21H27N5O4S ZJJXGWJIGJFDTL-UHFFFAOYSA-N ZJJXGWJIGJFDTL Benzenoids Benzene and substituted derivatives Benzenesulfonamides Nicotinic acid alkaloids Pyridine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005760254 CCMSLIB00013655204 17499 spectra_filtered.mgf GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.883041 11868000.0 0 1.1472 12 0.000518799 452.228 1 temp/spectra_filtered.mgf17499 1 related spectra of 'Spectral Match to Valsartan from NIST14 (Delta Mass:15.995)' LC-ESI Orbitrap Crude Pieter Dorrestein Nina Zhao M+H 452.229 0.0 1 N/A N/A N/A N/A N/A 3 Positive PRIVATE-USER 452.229 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze N/A N/A N/A N/A N/A N/A N/A N/A N/A mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013655204 CCMSLIB00005776875 16551 spectra_filtered.mgf GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.882952 1256000.0 0 0.409459 8 0.00012207 298.126 1 temp/spectra_filtered.mgf16551 1 Massbank:AU273502 Duloxetine|N-Methyl-gamma-(1-naphthalenyloxy)-2-thiophenepropanamine|N-methyl-3-naphthalen-1-yloxy-3-thiophen-2-ylpropan-1-amine ESI qTof Isolated Massbank Massbank M+H 298.126 0.0 1 116539-58-3 N/A CNCCC(OC1=C2C=CC=CC2=CC=C1)C1=CC=CS1 1S/C18H19NOS/c1-19-12-11-17(18-10-5-13-21-18)20-16-9-4-7-14-6-2-3-8-15(14)16/h2-10,13,17,19H,11-12H2,1H3 N/A 3 Positive MASSBANK 298.126 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C18H19NOS ZEUITGRIYCTCEM-UHFFFAOYSA-N ZEUITGRIYCTCEM N/A N/A N/A Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005776875 CCMSLIB00013650686 18334 spectra_filtered.mgf GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.882848 17926000.0 0 0.160125 21 0.00012207 762.346 1 temp/spectra_filtered.mgf18334 1 related spectra of 'cobicistat (Delta Mass:-14.02)' LC-ESI Orbitrap Crude Pieter Dorrestein Nina Zhao M+H 762.345 0.0 1 N/A N/A N/A N/A N/A 3 Positive PRIVATE-USER 762.345 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze N/A N/A N/A N/A N/A N/A N/A N/A N/A mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013650686 CCMSLIB00013654695 14681 spectra_filtered.mgf GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.882759 888500.0 0 6.78572 8 0.00302124 445.238 1 temp/spectra_filtered.mgf14681 1 """related spectra of 'Massbank:AU209410 Irbesartan|2-butyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,3-diazaspiro[4.4]non-1-en-4-one (Delta Mass:15.995)'""" LC-ESI Orbitrap Crude Pieter Dorrestein Nina Zhao M+H 445.235 0.0 1 N/A N/A N/A N/A N/A 3 Positive PRIVATE-USER 445.235 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze N/A N/A N/A N/A N/A N/A N/A N/A N/A mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013654695 CCMSLIB00000211136 19337 spectra_filtered.mgf GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.881989 145270000.0 0 1.83545 14 0.00088501 482.175 1 temp/spectra_filtered.mgf19337 1 Massbank:EA280204 Rosuvastatin|(E,3R,5R)-7-[4-(4-fluorophenyl)-2-(methyl-methylsulfonylamino)-6-propan-2-ylpyrimidin-5-yl]-3,5-dihydroxyhept-6-enoic acid ESI LC-ESI-ITFT Isolated Putative Massbank Match Massbank [M+H]+ 482.176 0.0 1 287714-41-4 N/A c1(nc(N(S(=O)(=O)C)C)nc(c1\C=C\[C@@H](C[C@H](CC(O)=O)O)O)c1ccc(cc1)F)C(C)C 1S/C22H28FN3O6S/c1-13(2)20-18(10-9-16(27)11-17(28)12-19(29)30)21(14-5-7-15(23)8-6-14)25-22(24-20)26(3)33(4,31)32/h5-10,13,16-17,27-28H,11-12H2,1-4H3,(H,29,30)/b10-9+/t16-,17+/m0/s1 N/A 3 Positive MASSBANK 482.176 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C22H28FN3O6S BPRHUIZQVSMCRT-YXWZHEERSA-N BPRHUIZQVSMCRT Organoheterocyclic compounds Diazines Pyrimidines and pyrimidine derivatives Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000211136 CCMSLIB00013655057 9009 spectra_filtered.mgf GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.881805 28324000.0 0 12.222 5 0.0038147 312.12 1 temp/spectra_filtered.mgf9009 1 related spectra of 'Quetiapine Sulfoxide (Delta Mass:-88.053)' LC-ESI Orbitrap Crude Pieter Dorrestein Nina Zhao M+H 312.116 0.0 1 N/A N/A N/A N/A N/A 3 Positive PRIVATE-USER 312.116 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze N/A N/A N/A N/A N/A N/A N/A N/A N/A mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013655057 CCMSLIB00005773301 10166 spectra_filtered.mgf GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.880644 7572000.0 0 14.1244 4 0.00439453 311.135 1 temp/spectra_filtered.mgf10166 1 Massbank:AU270401 Desloratadine|13-chloro-2-piperidin-4-ylidene-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene ESI qTof Isolated Massbank Massbank M+H 311.131 0.0 1 100643-71-8 N/A ClC1=CC2=C(C=C1)C(=C1CCNCC1)C1=C(CC2)C=CC=N1 1S/C19H19ClN2/c20-16-5-6-17-15(12-16)4-3-14-2-1-9-22-19(14)18(17)13-7-10-21-11-8-13/h1-2,5-6,9,12,21H,3-4,7-8,10-11H2 N/A 3 Positive MASSBANK 311.131 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C19H19ClN2 JAUOIFJMECXRGI-UHFFFAOYSA-N JAUOIFJMECXRGI N/A N/A N/A Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005773301 CCMSLIB00010142975 20069 spectra_filtered.mgf GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.880562 16690000.0 0 7.98968 10 0.00369263 462.178 1 temp/spectra_filtered.mgf20069 1 Canagliflozin ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 462.174 444.141 1 N/A N/A Cc1c(Cc2ccc(-c3ccc(F)cc3)s2)cc([C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1 """InChI=1S/C24H25FO5S/c1-13-2-3-15(24-23(29)22(28)21(27)19(12-26)30-24)10-16(13)11-18-8-9-20(31-18)14-4-6-17(25)7-5-14/h2-10,19,21-24,26-29H,11-12H2,1H3/t19-,21-,22+,23-,24+/m1/s1""" XTNGUQKDFGDXSJ-ZXGKGEBGSA-N 3 Positive MCE-DRUG 462.174 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C24H25FO5S XTNGUQKDFGDXSJ-ZXGKGEBGSA-N XTNGUQKDFGDXSJ Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010142975 CCMSLIB00005775439 10046 spectra_filtered.mgf GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.880117 166500.0 0 34.0026 4 0.00860596 253.106 1 temp/spectra_filtered.mgf10046 1 Massbank:AU234702 2-Hydroxycarbamazepine|3-hydroxybenzo[b][1]benzazepine-11-carboxamide ESI qTof Isolated Massbank Massbank M+H 253.097 0.0 1 68011-66-5 N/A NC(=O)N1C2=CC=CC=C2C=CC2=CC(O)=CC=C12 1S/C15H12N2O2/c16-15(19)17-13-4-2-1-3-10(13)5-6-11-9-12(18)7-8-14(11)17/h1-9,18H,(H2,16,19) N/A 3 Positive MASSBANK 253.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C15H12N2O2 VPZIYMMSJFWLSP-UHFFFAOYSA-N VPZIYMMSJFWLSP Organoheterocyclic compounds Benzazepines Dibenzazepines Anthranilic acid alkaloids Quinazoline alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005775439 CCMSLIB00000004485 4925 spectra_filtered.mgf GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.879487 35960000.0 0 1.77059 2 0.000915527 517.074 1 temp/spectra_filtered.mgf4925 1 Emtricitabine [2M+Na] LC-ESI qTof Isolated Sirenas Ed Esquenazi M+H 517.075 0.0 1 N/A N/A N/A N/A N/A 3 Positive GNPS-SELLECKCHEM-FDA-PART1 517.075 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze N/A N/A N/A N/A N/A N/A N/A N/A N/A mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000004485 CCMSLIB00010132982 18603 spectra_filtered.mgf GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.879345 6241000.0 0 22.2385 7 0.00665283 299.164 1 temp/spectra_filtered.mgf18603 1 VORTIOXETINE ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 299.158 298.15 1 N/A N/A Cc1cc(C)c(Sc2ccccc2N2CCNCC2)cc1 """InChI=1S/C18H22N2S/c1-14-7-8-17(15(2)13-14)21-18-6-4-3-5-16(18)20-11-9-19-10-12-20/h3-8,13,19H,9-12H2,1-2H3""" YQNWZWMKLDQSAC-UHFFFAOYSA-N 3 Positive MCE-DRUG 299.158 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C18H22N2S YQNWZWMKLDQSAC-UHFFFAOYSA-N YQNWZWMKLDQSAC Organoheterocyclic compounds Diazinanes Piperazines Lysine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010132982 CCMSLIB00010150325 32583 spectra_filtered.mgf GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.879304 121740000.0 0 0.467623 11 0.000152588 326.305 1 temp/spectra_filtered.mgf32583 1 n-oleoylethanolamine ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 326.305 325.298 1 N/A N/A CCCCCCCC/C=C\CCCCCCCC(=O)NCCO """InChI=1S/C20H39NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20(23)21-18-19-22/h9-10,22H,2-8,11-19H2,1H3,(H,21,23)/b10-9-""" BOWVQLFMWHZBEF-KTKRTIGZSA-N 3 Positive MCE-DRUG 326.305 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C20H39NO2 BOWVQLFMWHZBEF-KTKRTIGZSA-N BOWVQLFMWHZBEF Organic nitrogen compounds Organonitrogen compounds Amines Fatty amides N-acyl ethanolamines (endocannabinoids) Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010150325 CCMSLIB00010103227 6939 spectra_filtered.mgf GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.879291 345000.0 0 3.96427 3 0.000396729 100.076 1 temp/spectra_filtered.mgf6939 1 5-Aminovaleric acid CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H-H2O 100.076 0.0 1 N/A N/A NCCCCC(=O)O """InChI=1S/C5H11NO2/c6-4-2-1-3-5(7)8/h1-4,6H2,(H,7,8)""" N/A 3 Positive BERKELEY-LAB 100.076 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C5H11NO2 JJMDCOVWQOJGCB-UHFFFAOYSA-N JJMDCOVWQOJGCB Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty Acids and Conjugates|Small peptides Amino fatty acids|Aminoacids Amino acids and Peptides|Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010103227 CCMSLIB00013652563 17702 spectra_filtered.mgf GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.879035 139770000.0 0 14.3168 10 0.00442505 309.086 1 temp/spectra_filtered.mgf17702 1 related spectra of 'sertraline (Delta Mass:3.00)' LC-ESI Orbitrap Crude Pieter Dorrestein Nina Zhao M+H 309.081 0.0 1 N/A N/A N/A N/A N/A 3 Positive PRIVATE-USER 309.081 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze N/A N/A N/A N/A N/A N/A N/A N/A N/A mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013652563 CCMSLIB00013654959 16460 spectra_filtered.mgf GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.879026 6514000.0 0 29.3256 8 0.00912476 311.144 1 temp/spectra_filtered.mgf16460 1 related spectra of 'Massbank:UF411801 Citalopram|1-[3-(dimethylamino)propyl]-1-(4-fluorophenyl)-3H-2-benzofuran-5-carbonitrile (Delta Mass:-14.016)' LC-ESI Orbitrap Crude Pieter Dorrestein Nina Zhao M+H 311.153 0.0 1 N/A N/A N/A N/A N/A 3 Positive PRIVATE-USER 311.153 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze N/A N/A N/A N/A N/A N/A N/A N/A N/A mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013654959 CCMSLIB00013642861 21710 spectra_filtered.mgf GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.878967 14872000.0 0 0.466933 13 0.000183105 392.146 1 temp/spectra_filtered.mgf21710 1 related spectra of 'ezetimibe (Delta Mass:-18.01)' LC-ESI Orbitrap Crude Pieter Dorrestein Nina Zhao M+H 392.145 0.0 1 N/A N/A N/A N/A N/A 3 Positive PRIVATE-USER 392.145 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze N/A N/A N/A N/A N/A N/A N/A N/A N/A mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013642861 CCMSLIB00005766104 5148 spectra_filtered.mgf GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.878764 322500.0 0 26.1596 2 0.00450134 172.077 1 temp/spectra_filtered.mgf5148 1 Massbank:LU051502 Metronidazole|2-(2-methyl-5-nitroimidazol-1-yl)ethanol ESI Hybrid FT Isolated Massbank Massbank M+H 172.072 0.0 1 128-13-2 N/A CC1=NC=C(N1CCO)[N+]([O-])=O 1S/C6H9N3O3/c1-5-7-4-6(9(11)12)8(5)2-3-10/h4,10H,2-3H2,1H3 N/A 3 Positive MASSBANK 172.072 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze N/A VAOCPAMSLUNLGC-UHFFFAOYSA-N VAOCPAMSLUNLGC Organoheterocyclic compounds Azoles Imidazoles N/A N/A N/A mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005766104 CCMSLIB00013649543 15833 spectra_filtered.mgf GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.878265 6912500.0 0 1.76969 16 0.00128174 724.274 1 temp/spectra_filtered.mgf15833 1 """related spectra of 'darunavir (Delta Mass:176.03)', 'darunavir (Delta Mass:176.03)'""" LC-ESI Orbitrap Crude Pieter Dorrestein Nina Zhao M+H 724.272 0.0 1 N/A N/A N/A N/A N/A 3 Positive PRIVATE-USER 724.272 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze N/A N/A N/A N/A N/A N/A N/A N/A N/A mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013649543 CCMSLIB00013644615 8489 spectra_filtered.mgf GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.877339 13343000.0 0 9.45731 10 0.00283813 300.097 1 temp/spectra_filtered.mgf8489 1 """related spectra of 'sulfamethoxazole (Delta Mass:4.03)', 'diphenhydramine (Delta Mass:4.03)'""" LC-ESI Orbitrap Crude Pieter Dorrestein Nina Zhao M+H 300.1 0.0 1 N/A N/A N/A N/A N/A 3 Positive PRIVATE-USER 300.1 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze N/A N/A N/A N/A N/A N/A N/A N/A N/A mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013644615 CCMSLIB00013654450 10708 spectra_filtered.mgf GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.877265 485800.0 0 19.8685 4 0.00518799 261.111 1 temp/spectra_filtered.mgf10708 1 related spectra of 'Chlorpheniramine Maleate (Delta Mass:-14.016)' LC-ESI Orbitrap Crude Pieter Dorrestein Nina Zhao M+H 261.116 0.0 1 N/A N/A N/A N/A N/A 3 Positive PRIVATE-USER 261.116 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze N/A N/A N/A N/A N/A N/A N/A N/A N/A mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013654450 CCMSLIB00013653916 23074 spectra_filtered.mgf GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.877254 3972700.0 0 4.58623 8 0.00323486 705.339 1 temp/spectra_filtered.mgf23074 1 """related spectra of 'ritonavir (Delta Mass:-15.98)', 'ritonavir (Delta Mass:-15.98)'""" LC-ESI Orbitrap Crude Pieter Dorrestein Nina Zhao M+H 705.342 0.0 1 N/A N/A N/A N/A N/A 3 Positive PRIVATE-USER 705.342 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze N/A N/A N/A N/A N/A N/A N/A N/A N/A mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013653916 CCMSLIB00010135513 10647 spectra_filtered.mgf GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.876908 7467000.0 0 10.3716 8 0.00415039 400.173 1 temp/spectra_filtered.mgf10647 1 Quetiapine Sulfoxide ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 400.169 399.162 1 N/A N/A [O-][S+]1c2ccccc2N=C(N2CCN(CCOCCO)CC2)c2ccccc21 """InChI=1S/C21H25N3O3S/c25-14-16-27-15-13-23-9-11-24(12-10-23)21-17-5-1-3-7-19(17)28(26)20-8-4-2-6-18(20)22-21/h1-8,25H,9-16H2""" FXJNLPUSSHEDON-UHFFFAOYSA-N 3 Positive MCE-DRUG 400.169 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze N/A FXJNLPUSSHEDON-UHFFFAOYSA-N FXJNLPUSSHEDON Organoheterocyclic compounds Benzothiazepines Dibenzothiazepines N/A N/A N/A mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010135513 CCMSLIB00004679262 9867 spectra_filtered.mgf GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.876898 15304000.0 0 0.254242 10 9.15527e-05 360.101 1 temp/spectra_filtered.mgf9867 1 [putative] omeprazole sulfide 5-carboxylic acid LC-ESI qTof Other pieter dorrestein alan jarmusch M+H 360.101 0.0 0 3 Positive GNPS-LIBRARY 360.101 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze N/A N/A N/A N/A N/A N/A N/A N/A N/A mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00004679262 CCMSLIB00005736064 21827 spectra_filtered.mgf GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.876883 569200.0 0 1.41061 12 0.000396729 281.247 1 temp/spectra_filtered.mgf21827 1 Massbank:EQ331602 Linoleic acid|(9Z,12Z)-octadeca-9,12-dienoic acid ESI Hybrid FT Isolated Massbank Massbank M+H 281.247 0.0 1 60-33-3 N/A CCCCC/C=C\C/C=C\CCCCCCCC(=O)O 1S/C18H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h6-7,9-10H,2-5,8,11-17H2,1H3,(H,19,20)/b7-6-,10-9- N/A 3 Positive MASSBANK 281.247 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C18H32O2 OYHQOLUKZRVURQ-HZJYTTRNSA-N OYHQOLUKZRVURQ Lipids and lipid-like molecules Fatty Acyls Lineolic acids and derivatives Fatty Acids and Conjugates Unsaturated fatty acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005736064 CCMSLIB00005884577 1109 spectra_filtered.mgf GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.876824 1208000.0 0 2.64922 5 0.00050354 190.072 1 temp/spectra_filtered.mgf1109 1 N-ACETYL-DL-GLUTAMIC ACID - 40.0 eV ESI Orbitrap Isolated Madeleine Ernst Anna Abrahamsson M+H 190.071 0.0 1 1188-37-0 N/A CC(=O)NC(CCC(O)=O)C(O)=O InChI=1S/C7H11NO5/c1-4(9)8-5(7(12)13)2-3-6(10)11/h5H,2-3H2,1H3,(H,8,9)(H,10,11)(H,12,13) N/A 1 Positive GNPS-LIBRARY 190.071 UPDATE-SINGLE-ANNOTATED-GOLD Gold C7H11NO5 RFMMMVDNIPUKGG-UHFFFAOYSA-N RFMMMVDNIPUKGG Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005884577 CCMSLIB00004679248 10113 spectra_filtered.mgf GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.876462 450300.0 0 10.5198 7 0.00271606 258.183 1 temp/spectra_filtered.mgf10113 1 Dextrorphan LC-ESI qTof Commercial Pieter Dorrestein alan jarmusch M+H 258.186 0.0 0 125-73-5 CN1CCC23CCCCC2C1CC4=C3C=C(C=C4)O InChI=1S/C17H23NO/c1-18-9-8-17-7-3-2-4-14(17)16(18)10-12-5-6-13(19)11-15(12)17/h5-6,11,14,16,19H,2-4,7-10H2,1H3/t14-,16+,17+/m1/s1 3 Positive GNPS-LIBRARY 258.186 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C17H23NO JAQUASYNZVUNQP-UHFFFAOYSA-N JAQUASYNZVUNQP N/A N/A N/A Tyrosine alkaloids Isoquinoline alkaloids|Morphinan alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00004679248 CCMSLIB00000078554 19141 spectra_filtered.mgf GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.876306 4120000.0 0 0.0 15 0.0 493.263 1 temp/spectra_filtered.mgf19141 1 Lurasidone HCl LC-ESI qTof Commercial Dorrestein Garg_Neha [M+H] 493.263 492.256 1 367514-88-3 N/A N1(CCN(CC1)C2=NSC3=C2C=CC=C3)C[C@H]4([C@H](CN5C([C@]6([C@@]7(CC[C@]([C@]6(C5=O)[H])(C7)[H])[H])[H])=O)CCCC4).Cl InChI=1S/C28H36N4O2S.ClH/c33-27-24-18-9-10-19(15-18)25(24)28(34)32(27)17-21-6-2-1-5-20(21)16-30-11-13-31(14-12-30)26-22-7-3-4-8-23(22)35-29-26;/h3-4,7-8,18-21,24-25H,1-2,5-6,9-17H2;1H/t18-,19+,20-,21-,24+,25-;/m0./s1 N/A 1 Positive GNPS-SELLECKCHEM-FDA-PART2 493.263 UPDATE-SINGLE-ANNOTATED-GOLD Gold C28H37ClN4O2S NEKCRUIRPWNMLK-SCIYSFAVSA-N NEKCRUIRPWNMLK Organoheterocyclic compounds Diazinanes Piperazines Lysine alkaloids Piperidine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000078554 CCMSLIB00010150672 18976 spectra_filtered.mgf GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.8757 918800.0 0 8.36966 9 0.00326538 390.148 1 temp/spectra_filtered.mgf18976 1 Tadalafil ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 390.145 389.138 1 N/A N/A CN1CC(=O)N2[C@H](c3cc4c(cc3)OCO4)c3c(C[C@@H]2C1=O)c1ccccc1[nH]3 """InChI=1S/C22H19N3O4/c1-24-10-19(26)25-16(22(24)27)9-14-13-4-2-3-5-15(13)23-20(14)21(25)12-6-7-17-18(8-12)29-11-28-17/h2-8,16,21,23H,9-11H2,1H3/t16-,21-/m1/s1""" WOXKDUGGOYFFRN-IIBYNOLFSA-N 3 Positive MCE-DRUG 390.145 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C22H19N3O4 WOXKDUGGOYFFRN-IIBYNOLFSA-N WOXKDUGGOYFFRN Organoheterocyclic compounds Indoles and derivatives Pyridoindoles Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010150672 CCMSLIB00000221744 514 spectra_filtered.mgf GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.875581 20290000.0 0 6.84507 5 0.00120544 176.103 1 temp/spectra_filtered.mgf514 1 Massbank:PB000434 Citrulline|2-amino-5-(carbamoylamino)pentanoic acid ESI LC-ESI-QTOF Isolated Putative Massbank Match Massbank [M+H]+ 176.104 0.0 1 N/A N/A C(CC(C(=O)O)N)CNC(=O)N 1S/C6H13N3O3/c7-4(5(10)11)2-1-3-9-6(8)12/h4H,1-3,7H2,(H,10,11)(H3,8,9,12) N/A 3 Positive MASSBANK 176.104 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C6H13N3O3 RHGKLRLOHDJJDR-UHFFFAOYSA-N RHGKLRLOHDJJDR Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000221744 CCMSLIB00010130438 19391 spectra_filtered.mgf GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.874924 135170000.0 0 0.787906 2 0.000335693 426.057 1 temp/spectra_filtered.mgf19391 1 Doravirine ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 426.058 425.05 1 N/A N/A Cn1c(Cn2ccc(C(F)(F)F)c(Oc3cc(Cl)cc(C#N)c3)c2=O)n[nH]c1=O """InChI=1S/C17H11ClF3N5O3/c1-25-13(23-24-16(25)28)8-26-3-2-12(17(19,20)21)14(15(26)27)29-11-5-9(7-22)4-10(18)6-11/h2-6H,8H2,1H3,(H,24,28)""" ZIAOVIPSKUPPQW-UHFFFAOYSA-N 3 Positive MCE-DRUG 426.058 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze N/A ZIAOVIPSKUPPQW-UHFFFAOYSA-N ZIAOVIPSKUPPQW Organic oxygen compounds Organooxygen compounds Ethers N/A N/A N/A mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010130438 CCMSLIB00003137094 15390 spectra_filtered.mgf GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.874776 122600.0 0 6.8946 7 0.00151062 219.1 1 temp/spectra_filtered.mgf15390 1 Spectral Match to Carboxyibuprofen from NIST14 ESI qTof Isolated Data from Rob Knight Data deposited by amelnik M+H-H2O 219.102 236.105 1 15935543 N/A CC(CC1=CC=C(C=C1)C(C)C(=O)O)C(=O)O InChI=1S/C13H16O4/c1-8(12(14)15)7-10-3-5-11(6-4-10)9(2)13(16)17/h3-6,8-9H,7H2,1-2H3,(H,14,15)(H,16,17) N/A 3 Positive GNPS-NIST14-MATCHES 219.102 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C13H16O4 DIVLBIVDYADZPL-UHFFFAOYSA-N DIVLBIVDYADZPL N/A N/A N/A mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137094 CCMSLIB00010145054 498 spectra_filtered.mgf GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.874563 2578400.0 0 1.70447 6 169.086 170.093 2 temp/spectra_filtered.mgf498 1 1-Methyl-L-histidine ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 170.092 169.085 1 N/A N/A Cn1cnc(C[C@H](N)C(=O)O)c1 """InChI=1S/C7H11N3O2/c1-10-3-5(9-4-10)2-6(8)7(11)12/h3-4,6H,2,8H2,1H3,(H,11,12)/t6-/m0/s1""" BRMWTNUJHUMWMS-LURJTMIESA-N 3 Positive MCE-DRUG 170.092 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C7H11N3O2 BRMWTNUJHUMWMS-LURJTMIESA-N BRMWTNUJHUMWMS Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010145054 CCMSLIB00010104951 19274 spectra_filtered.mgf GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.873938 118500.0 0 1.13414 8 0.000305176 269.081 1 temp/spectra_filtered.mgf19274 1 formononetin CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 269.081 0.0 1 N/A N/A COc1ccc(-c2coc3cc(O)ccc3c2=O)cc1 """InChI=1S/C16H12O4/c1-19-12-5-2-10(3-6-12)14-9-20-15-8-11(17)4-7-13(15)16(14)18/h2-9,17H,1H3""" N/A 3 Positive BERKELEY-LAB 269.081 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C16H12O4 HKQYGTCOTHHOMP-UHFFFAOYSA-N HKQYGTCOTHHOMP Phenylpropanoids and polyketides Isoflavonoids O-methylated isoflavonoids Isoflavonoids Isoflavones Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010104951 CCMSLIB00013642250 22385 spectra_filtered.mgf GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.873598 11551000.0 0 1.79394 9 0.000549316 306.207 1 temp/spectra_filtered.mgf22385 1 related spectra of 'vildagliptin (Delta Mass:2.00)' LC-ESI Orbitrap Crude Pieter Dorrestein Nina Zhao M+H 306.206 0.0 1 N/A N/A N/A N/A N/A 3 Positive PRIVATE-USER 306.206 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze N/A N/A N/A N/A N/A N/A N/A N/A N/A mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013642250 CCMSLIB00000005704 3806 spectra_filtered.mgf GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.873249 442200.0 0 1.38396 3 0.000701904 507.169 1 temp/spectra_filtered.mgf3806 1 Telbivudine LC-ESI qTof Isolated Sirenas Ed Esquenazi M+H 507.17 242.09 1 N/A N/A CC1=CN(C(=O)NC1=O)[C@@H]2C[C@H]([C@@H](O2)CO)O InChI=1S/C10H14N2O5/c1-5-3-12(10(16)11-9(5)15)8-2-6(14)7(4-13)17-8/h3,6-8,13-14H,2,4H2,1H3,(H,11,15,16)/t6-,7+,8+/m1/s1 N/A 3 Positive GNPS-SELLECKCHEM-FDA-PART1 507.17 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H14N2O5 IQFYYKKMVGJFEH-CSMHCCOUSA-N IQFYYKKMVGJFEH Nucleosides, nucleotides, and analogues Pyrimidine nucleosides Pyrimidine 2'-deoxyribonucleosides Nucleosides Pyrimidine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000005704 CCMSLIB00010103227 8773 spectra_filtered.mgf GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.871619 574000.0 0 3.96427 3 0.000396729 100.076 1 temp/spectra_filtered.mgf8773 1 5-Aminovaleric acid CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H-H2O 100.076 0.0 1 N/A N/A NCCCCC(=O)O """InChI=1S/C5H11NO2/c6-4-2-1-3-5(7)8/h1-4,6H2,(H,7,8)""" N/A 3 Positive BERKELEY-LAB 100.076 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C5H11NO2 JJMDCOVWQOJGCB-UHFFFAOYSA-N JJMDCOVWQOJGCB Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty Acids and Conjugates|Small peptides Amino fatty acids|Aminoacids Amino acids and Peptides|Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010103227 CCMSLIB00010143278 9880 spectra_filtered.mgf GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.871483 1117000.0 0 0.874771 6 0.000244141 279.091 1 temp/spectra_filtered.mgf9880 1 sulfamethazine ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 279.091 278.084 1 N/A N/A Cc1cc(C)nc(NS(=O)(=O)c2ccc(N)cc2)n1 """InChI=1S/C12H14N4O2S/c1-8-7-9(2)15-12(14-8)16-19(17,18)11-5-3-10(13)4-6-11/h3-7H,13H2,1-2H3,(H,14,15,16)""" ASWVTGNCAZCNNR-UHFFFAOYSA-N 3 Positive MCE-DRUG 279.091 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C12H14N4O2S ASWVTGNCAZCNNR-UHFFFAOYSA-N ASWVTGNCAZCNNR Benzenoids Benzene and substituted derivatives Benzenesulfonamides Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010143278 CCMSLIB00005883185 13422 spectra_filtered.mgf GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.871202 284400.0 0 1.04375 3 0.000198364 190.05 1 temp/spectra_filtered.mgf13422 1 4-HYDROXY-2-QUINOLINECARBOXYLIC ACID - 30.0 eV ESI Orbitrap Isolated Madeleine Ernst Anna Abrahamsson M+H 190.05 0.0 1 492-27-3 N/A OC(=O)C1=CC(=O)C2=CC=CC=C2N1 InChI=1S/C10H7NO3/c12-9-5-8(10(13)14)11-7-4-2-1-3-6(7)9/h1-5H,(H,11,12)(H,13,14) N/A 1 Positive GNPS-LIBRARY 190.05 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H7NO3 HCZHHEIFKROPDY-UHFFFAOYSA-N HCZHHEIFKROPDY Organoheterocyclic compounds Quinolines and derivatives Quinoline carboxylic acids Anthranilic acid alkaloids Acridone alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005883185 CCMSLIB00010152336 27780 spectra_filtered.mgf GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.87022 5273000.0 0 0.762172 3 0.000274658 360.362 1 temp/spectra_filtered.mgf27780 1 Cetalkonium ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 360.362 360.362 1 N/A N/A CCCCCCCCCCCCCCCC[N+](C)(C)Cc1ccccc1 """InChI=1S/C25H46N/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-20-23-26(2,3)24-25-21-18-17-19-22-25/h17-19,21-22H,4-16,20,23-24H2,1-3H3/q+1""" QDYLMAYUEZBUFO-UHFFFAOYSA-N 3 Positive MCE-DRUG 360.362 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze N/A QDYLMAYUEZBUFO-UHFFFAOYSA-N QDYLMAYUEZBUFO Benzenoids Benzene and substituted derivatives Phenylmethylamines N/A N/A N/A mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010152336 CCMSLIB00005465310 19378 spectra_filtered.mgf GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.869979 310300.0 0 1.15332 3 0.0010376 899.657 1 temp/spectra_filtered.mgf19378 1 """(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-17-((2R,5R)-5,7-dihydroxyheptan-2-yl)-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthrene-3,7,12-triol""" ESI qTof crude Dorrestein Emily Gentry 2M+Na 899.658 438.335 1 O[C@@H](C1)CC[C@@]2(C)[C@]1([H])C[C@@H](O)[C@]3([H])[C@]2([H])C[C@H](O)[C@@]4(C)[C@@]3([H])CC[C@@]4([C@H](C)CC[C@@H](O)CCO)[H] """InChI=1S/C26H46O5/c1-15(4-5-17(28)9-11-27)19-6-7-20-24-21(14-23(31)26(19,20)3)25(2)10-8-18(29)12-16(25)13-22(24)30/h15-24,27-31H,4-14H2,1-3H3/t15?,16-,17+,18+,19+,20-,21-,22+,23-,24-,25?,26?/m0/s1""" N/A 1 Positive BILELIB19 899.658 UPDATE-SINGLE-ANNOTATED-GOLD Gold C26H46O5 PBXYLMVLLSYZLN-ILLINABOSA-N PBXYLMVLLSYZLN Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids|Cholestane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005465310 CCMSLIB00005732273 19796 spectra_filtered.mgf GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.869936 629000.0 0 0.391227 3 0.00012207 312.019 1 temp/spectra_filtered.mgf19796 1 Massbank:EQ339702 4`-Hydroxy Diclofenac|4`-hydroxydiclofenac|2-[2-(2,6-dichloro-4-hydroxyanilino)phenyl]acetic acid ESI Hybrid FT Isolated Massbank Massbank M+H 312.019 0.0 1 64118-84-9 N/A C1=CC=C(C(=C1)CC(=O)O)NC2=C(C=C(C=C2Cl)O)Cl 1S/C14H11Cl2NO3/c15-10-6-9(18)7-11(16)14(10)17-12-4-2-1-3-8(12)5-13(19)20/h1-4,6-7,17-18H,5H2,(H,19,20) N/A 3 Positive MASSBANK 312.019 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C14H11Cl2NO3 KGVXVPRLBMWZLG-UHFFFAOYSA-N KGVXVPRLBMWZLG Benzenoids Benzene and substituted derivatives Halobenzenes mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005732273 CCMSLIB00013643733 5312 spectra_filtered.mgf GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.869415 924000.0 0 17.3146 9 0.00524902 303.161 1 temp/spectra_filtered.mgf5312 1 related spectra of 'abacavir (Delta Mass:15.99)' LC-ESI Orbitrap Crude Pieter Dorrestein Nina Zhao M+H 303.156 0.0 1 N/A N/A N/A N/A N/A 3 Positive PRIVATE-USER 303.156 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze N/A N/A N/A N/A N/A N/A N/A N/A N/A mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013643733 CCMSLIB00000078609 16833 spectra_filtered.mgf GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.869293 25310000.0 0 3.58462 16 0.00180054 502.293 1 temp/spectra_filtered.mgf16833 1 Fexofenadine HCl LC-ESI qTof Commercial Dorrestein Garg_Neha [M+H] 502.295 501.288 1 """153439-40-8, 83799-24-0 (HCl)""" N/A C1(CCN(CC1)CCCC(C2=CC=C(C=C2)C(C(O)=O)(C)C)O)C(C3=CC=CC=C3)(C4=CC=CC=C4)O.Cl InChI=1S/C32H39NO4.ClH/c1-31(2,30(35)36)25-17-15-24(16-18-25)29(34)14-9-21-33-22-19-28(20-23-33)32(37,26-10-5-3-6-11-26)27-12-7-4-8-13-27;/h3-8,10-13,15-18,28-29,34,37H,9,14,19-23H2,1-2H3,(H,35,36);1H N/A 1 Positive GNPS-SELLECKCHEM-FDA-PART2 502.295 UPDATE-SINGLE-ANNOTATED-GOLD Gold C32H40ClNO4 RRJFVPUCXDGFJB-UHFFFAOYSA-N RRJFVPUCXDGFJB Benzenoids Benzene and substituted derivatives Diphenylmethanes Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000078609 CCMSLIB00013654445 14031 spectra_filtered.mgf GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.869148 10342000.0 0 10.4007 10 0.00408936 393.186 1 temp/spectra_filtered.mgf14031 1 related spectra of 'Carvedilol (Delta Mass:-14.016)' LC-ESI Orbitrap Crude Pieter Dorrestein Nina Zhao M+H 393.182 0.0 1 N/A N/A N/A N/A N/A 3 Positive PRIVATE-USER 393.182 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze N/A N/A N/A N/A N/A N/A N/A N/A N/A mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013654445 CCMSLIB00010137426 13444 spectra_filtered.mgf GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.86907 1966100.0 0 1.02322 9 0.000488281 477.201 1 temp/spectra_filtered.mgf13444 1 TENOFOVIR ALAFENAMIDE ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 477.201 476.194 1 N/A N/A CC(C)OC(=O)[C@H](C)N[P@](=O)(CO[C@H](C)Cn1cnc2c(N)ncnc21)Oc1ccccc1 """InChI=1S/C21H29N6O5P/c1-14(2)31-21(28)16(4)26-33(29,32-17-8-6-5-7-9-17)13-30-15(3)10-27-12-25-18-19(22)23-11-24-20(18)27/h5-9,11-12,14-16H,10,13H2,1-4H3,(H,26,29)(H2,22,23,24)/t15-,16+,33+/m1/s1""" LDEKQSIMHVQZJK-CAQYMETFSA-N 3 Positive MCE-DRUG 477.201 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C21H29N6O5P LDEKQSIMHVQZJK-CAQYMETFSA-N LDEKQSIMHVQZJK Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Pseudoalkaloids Purine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010137426 CCMSLIB00003139695 1454 spectra_filtered.mgf GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.867951 1818900.0 0 1.87736 6 0.000610352 325.113 1 temp/spectra_filtered.mgf1454 1 Spectral Match to Sucrose from NIST14 ESI Q-TOF Isolated Data from Julia Gauglitz Data deposited by fevargas M+H-H2O 325.112 0.0 1 57501 N/A N/A N/A N/A 3 Positive GNPS-NIST14-MATCHES 325.112 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze N/A N/A N/A N/A N/A N/A N/A N/A N/A mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003139695 CCMSLIB00013655060 11217 spectra_filtered.mgf GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.867655 62790000.0 0 0.0 6 0.0 414.148 1 temp/spectra_filtered.mgf11217 1 related spectra of 'Quetiapine Sulfoxide (Delta Mass:13.98)' LC-ESI Orbitrap Crude Pieter Dorrestein Nina Zhao M+H 414.148 0.0 1 N/A N/A N/A N/A N/A 3 Positive PRIVATE-USER 414.148 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze N/A N/A N/A N/A N/A N/A N/A N/A N/A mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013655060 CCMSLIB00013653943 6269 spectra_filtered.mgf GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.866894 164300.0 0 3.41727 5 0.00170898 500.104 1 temp/spectra_filtered.mgf6269 1 """related spectra of 'famotidine (Delta Mass:162.05)', 'famotidine (Delta Mass:162.05)'""" LC-ESI Orbitrap Crude Pieter Dorrestein Nina Zhao M+H 500.102 0.0 1 N/A N/A N/A N/A N/A 3 Positive PRIVATE-USER 500.102 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze N/A N/A N/A N/A N/A N/A N/A N/A N/A mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013653943 CCMSLIB00000207643 8594 spectra_filtered.mgf GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.865864 2179000.0 0 37.8178 9 0.00930786 246.133 1 temp/spectra_filtered.mgf8594 1 Massbank:EA023605 4-Acetamidoantipyrine|N-(1,5-dimethyl-3-oxidanylidene-2-phenyl-pyrazol-4-yl)ethanamide ESI LC-ESI-ITFT Isolated Putative Massbank Match Massbank [M+H]+ 246.124 0.0 1 83-15-8 N/A CC(=O)NC=2C(=O)N(c1ccccc1)N(C)C=2C 1S/C13H15N3O2/c1-9-12(14-10(2)17)13(18)16(15(9)3)11-7-5-4-6-8-11/h4-8H,1-3H3,(H,14,17) N/A 3 Positive MASSBANK 246.124 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C13H15N3O2 OIAGWXKSCXPNNZ-UHFFFAOYSA-N OIAGWXKSCXPNNZ Organoheterocyclic compounds Azoles Pyrazoles Anthranilic acid alkaloids Quinoline alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000207643 CCMSLIB00003136615 20145 spectra_filtered.mgf GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.865071 8730000.0 0 0.859014 13 0.000305176 355.263 1 temp/spectra_filtered.mgf20145 1 Spectral Match to Cholic acid from NIST14 ESI QqQ Isolated Data from Christopher A. Lowry Data deposited by fevargas M+H-3H2O 355.263 0.0 1 81254 N/A N/A N/A N/A 3 Positive GNPS-NIST14-MATCHES 355.263 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze N/A N/A N/A N/A N/A N/A N/A N/A N/A mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003136615 CCMSLIB00013651887 19030 spectra_filtered.mgf GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.864931 322500.0 0 1.96789 14 0.0012207 620.311 1 temp/spectra_filtered.mgf19030 1 related spectra of 'atorvastatin (Delta Mass:61.05)' LC-ESI Orbitrap Crude Pieter Dorrestein Nina Zhao M+H 620.312 0.0 1 N/A N/A N/A N/A N/A 3 Positive PRIVATE-USER 620.312 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze N/A N/A N/A N/A N/A N/A N/A N/A N/A mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013651887 CCMSLIB00000005795 21205 spectra_filtered.mgf GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.864783 71233000.0 0 3.08165 13 0.00268555 871.46 1 temp/spectra_filtered.mgf21205 1 Valsartan LC-ESI qTof Isolated Sirenas Ed Esquenazi M+H 871.463 435.227 1 N/A N/A CCCCC(=O)N(CC1=CC=C(C=C1)C2=CC=CC=C2C3=NNN=N3)[C@@H](C(C)C)C(=O)O InChI=1S/C24H29N5O3/c1-4-5-10-21(30)29(22(16(2)3)24(31)32)15-17-11-13-18(14-12-17)19-8-6-7-9-20(19)23-25-27-28-26-23/h6-9,11-14,16,22H,4-5,10,15H2,1-3H3,(H,31,32)(H,25,26,27,28)/t22-/m0/s1 N/A 3 Positive GNPS-SELLECKCHEM-FDA-PART1 871.463 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C24H29N5O3 ACWBQPMHZXGDFX-QFIPXVFZSA-N ACWBQPMHZXGDFX Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000005795 CCMSLIB00013654779 24800 spectra_filtered.mgf GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.864341 2845900.0 0 6.08108 12 0.00366211 602.21 1 temp/spectra_filtered.mgf24800 1 related spectra of 'Massbank:AU274504 Montelukast|UCHDWCPVSPXUMX-UHFFFAOYSA-N|2-[1-[[1-[3-[2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-3-[2-(2-hydroxypropan-2-yl)phenyl]propyl]sulfanylmethyl]cyclopropyl]acetic acid (Delta Mass:15.995)' LC-ESI Orbitrap Crude Pieter Dorrestein Nina Zhao M+H 602.214 0.0 1 N/A N/A N/A N/A N/A 3 Positive PRIVATE-USER 602.214 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze N/A N/A N/A N/A N/A N/A N/A N/A N/A mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013654779 CCMSLIB00000478608 8447 spectra_filtered.mgf GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.861219 652200.0 0 1.85762 10 0.00109863 591.421 1 temp/spectra_filtered.mgf8447 1 DescladinoseAzithromycin LC-ESI qTof Lysate Pieter C Dorrestein Neha Garg M+H 591.42 590.414 0 CC[C@H]1OC(=O)[C@H](C)[C@@H](O)[C@H](C)[C@@H](O[C@@H]2OC(C)CC(C2O)N(C)C)[C@](C[C@H](CN([C@@H]([C@H]([C@]1(C)O)O)C)C)C)(C)O InChI=1S/C30H58N2O9/c1-12-22-30(8,38)25(35)20(6)32(11)15-16(2)14-29(7,37)26(18(4)23(33)19(5)27(36)40-22)41-28-24(34)21(31(9)10)13-17(3)39-28/h16-26,28,33-35,37-38H,12-15H2,1-11H3/t16-,17?,18+,19-,20-,21?,22-,23+,24?,25-,26-,28+,29-,30-/m1/s1 3 Positive GNPS-LIBRARY 591.42 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C30H58N2O9 PXDYILJJHOVNLO-NDJYQBQTSA-N PXDYILJJHOVNLO Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates Macrolides Erythromycins Polyketides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000478608 CCMSLIB00013654495 13800 spectra_filtered.mgf GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.85945 230300.0 0 17.5304 6 0.00680542 388.213 1 temp/spectra_filtered.mgf13800 1 related spectra of 'Diphenhydramine N-glucose (Delta Mass:-30.01)' LC-ESI Orbitrap Crude Pieter Dorrestein Nina Zhao M+H 388.206 0.0 0 N/A N/A N/A N/A N/A 3 Positive PRIVATE-USER 388.206 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze N/A N/A N/A N/A N/A N/A N/A N/A N/A mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013654495 CCMSLIB00000567955 24377 spectra_filtered.mgf GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.858861 642800.0 0 1.41061 10 0.000396729 281.247 1 temp/spectra_filtered.mgf24377 1 MoNA:790536 Linoleic acid LC-ESI qTof Isolated MoNA MoNA M+H 281.247 280.24 1 N/A N/A CCCCC/C=C\C/C=C\CCCCCCCC(=O)O InChI=1/C18H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h6-7,9-10H,2-5,8,11-17H2,1H3,(H,19,20)/b7-6-,10-9-/f/h19H N/A 3 Positive MONA 281.247 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C18H32O2 OYHQOLUKZRVURQ-HZJYTTRNSA-N OYHQOLUKZRVURQ Lipids and lipid-like molecules Fatty Acyls Lineolic acids and derivatives Fatty Acids and Conjugates Unsaturated fatty acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000567955 CCMSLIB00005463909 23757 spectra_filtered.mgf GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.858804 13598000.0 0 2.47708 13 0.00088501 357.278 1 temp/spectra_filtered.mgf23757 1 DEOXYCHOLATE ESI Orbitrap Commercial Dorrestein Kelly Weldon M-2H2O+H 357.279 392.293 1 83-44-3 222528.0 [H][C@@]12CC[C@H]([C@H](C)CCC(O)=O)[C@@]1(C)[C@@H](O)C[C@@]1([H])[C@@]2([H])CC[C@]2([H])C[C@H](O)CC[C@]12C InChI=1S/C24H40O4/c1-14(4-9-22(27)28)18-7-8-19-17-6-5-15-12-16(25)10-11-23(15,2)20(17)13-21(26)24(18,19)3/h14-21,25-26H,4-13H2,1-3H3,(H,27,28)/t14-,15-,16-,17+,18-,19+,20+,21+,23+,24-/m1/s1 N/A 1 Positive GNPS-MSMLS 357.279 UPDATE-SINGLE-ANNOTATED-GOLD Gold C24H40O4 KXGVEGMKQFWNSR-LLQZFEROSA-N KXGVEGMKQFWNSR Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005463909 CCMSLIB00000078928 11843 spectra_filtered.mgf GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.858769 1067000.0 0 19.1121 5 0.00588989 308.17 1 temp/spectra_filtered.mgf11843 1 ZOLPIDEM TARTRATE LC-ESI qTof Commercial Dorrestein Garg_Neha [M+H] 308.176 307.168 1 N/A N/A CN(C)C(=O)Cc1c(nc2ccc(C)cn12)c3ccc(C)cc3 InChI=1S/C19H21N3O/c1-13-5-8-15(9-6-13)19-16(11-18(23)21(3)4)22-12-14(2)7-10-17(22)20-19/h5-10,12H,11H2,1-4H3 N/A 1 Positive GNPS-NIH-CLINICALCOLLECTION1 308.176 UPDATE-SINGLE-ANNOTATED-GOLD Gold C19H21N3O ZAFYATHCZYHLPB-UHFFFAOYSA-N ZAFYATHCZYHLPB Organoheterocyclic compounds Azoles Imidazoles Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000078928 CCMSLIB00013655061 9043 spectra_filtered.mgf GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.85645 26543000.0 0 6.74642 9 0.00280762 416.167 1 temp/spectra_filtered.mgf9043 1 related spectra of 'Quetiapine Sulfoxide (Delta Mass:15.995)' LC-ESI Orbitrap Crude Pieter Dorrestein Nina Zhao M+H 416.164 0.0 1 N/A N/A N/A N/A N/A 3 Positive PRIVATE-USER 416.164 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze N/A N/A N/A N/A N/A N/A N/A N/A N/A mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013655061 CCMSLIB00000078454 17333 spectra_filtered.mgf GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.856445 8338000.0 0 0.872856 16 313.658 314.666 2 temp/spectra_filtered.mgf17333 1 BIBR-1048 (Dabigatran) LC-ESI qTof Commercial Dorrestein Garg_Neha [M+2H] 314.666 627.317 1 """211915-06-9, 872728-81-9 (methanesulfonate), 1019206-66-6 (HCl)""" N/A C1(=CC=C(C=C1)NCC2N(C3=C(N=2)C=C(C=C3)C(N(CCC(OCC)=O)C4=CC=CC=N4)=O)C)/C(=N\C(OCCCCCC)=O)N InChI=1S/C34H41N7O5/c1-4-6-7-10-21-46-34(44)39-32(35)24-12-15-26(16-13-24)37-23-30-38-27-22-25(14-17-28(27)40(30)3)33(43)41(20-18-31(42)45-5-2)29-11-8-9-19-36-29/h8-9,11-17,19,22,37H,4-7,10,18,20-21,23H2,1-3H3,(H2,35,39,44) N/A 1 Positive GNPS-SELLECKCHEM-FDA-PART2 314.666 UPDATE-SINGLE-ANNOTATED-GOLD Gold C34H41N7O5 KSGXQBZTULBEEQ-UHFFFAOYSA-N KSGXQBZTULBEEQ N/A N/A N/A Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000078454 CCMSLIB00013654470 17794 spectra_filtered.mgf GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.854892 71530000.0 0 0.324519 13 0.000183105 564.237 1 temp/spectra_filtered.mgf17794 1 related spectra of 'Darunavir (Delta Mass:15.995)' LC-ESI Orbitrap Crude Pieter Dorrestein Nina Zhao M+H 564.237 0.0 1 N/A N/A N/A N/A N/A 3 Positive PRIVATE-USER 564.237 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze N/A N/A N/A N/A N/A N/A N/A N/A N/A mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013654470 CCMSLIB00013654409 6166 spectra_filtered.mgf GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.854772 17512000.0 0 2.46976 4 0.000610352 247.129 1 temp/spectra_filtered.mgf6166 1 related spectra of 'Abacavir sulfate (Delta Mass:-40.032)' LC-ESI Orbitrap Crude Pieter Dorrestein Nina Zhao M+H 247.13 0.0 1 N/A N/A N/A N/A N/A 3 Positive PRIVATE-USER 247.13 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze N/A N/A N/A N/A N/A N/A N/A N/A N/A mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013654409 CCMSLIB00005436240 532 spectra_filtered.mgf GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.854337 7265000.0 0 0.501515 3 0.000183105 365.105 1 temp/spectra_filtered.mgf532 1 SUCROSE ESI Orbitrap Commercial Dorrestein Fernando Vargas M+Na 365.105 342.116 1 57-50-1 na OC[C@H]1O[C@@](CO)(O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H]1O """InChI=1S/C12H22O11/c13-1-4-6(16)8(18)9(19)11(21-4)23-12(3-15)10(20)7(17)5(2-14)22-12/h4-11,13-20H,1-3H2/t4-,5-,6-,7-,8+,9-,10+,11-,12+/m1/s1""" N/A 1 Positive GNPS-LIBRARY 365.105 UPDATE-SINGLE-ANNOTATED-GOLD Gold C12H22O11 CZMRCDWAGMRECN-UGDNZRGBSA-N CZMRCDWAGMRECN Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates Saccharides Disaccharides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005436240 CCMSLIB00010151400 12822 spectra_filtered.mgf GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.854191 442700.0 0 3.12093 12 0.00106812 342.244 1 temp/spectra_filtered.mgf12822 1 207679-81-0 ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 342.243 341.235 1 N/A N/A CC(C)N(CC[C@H](c1ccccc1)c1c(O)ccc(CO)c1)C(C)C """InChI=1S/C22H31NO2/c1-16(2)23(17(3)4)13-12-20(19-8-6-5-7-9-19)21-14-18(15-24)10-11-22(21)25/h5-11,14,16-17,20,24-25H,12-13,15H2,1-4H3/t20-/m1/s1""" DUXZAXCGJSBGDW-HXUWFJFHSA-N 3 Positive MCE-DRUG 342.243 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C22H31NO2 DUXZAXCGJSBGDW-HXUWFJFHSA-N DUXZAXCGJSBGDW Benzenoids Benzene and substituted derivatives Diphenylmethanes Pseudoalkaloids Phenylalanine-derived alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010151400 CCMSLIB00005738623 18352 spectra_filtered.mgf GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.854015 167500.0 0 10.0548 7 0.00280762 279.229 1 temp/spectra_filtered.mgf18352 1 Massbank:RP030402 ?-linolenic acid|linolenic acid|(9Z,12Z,15Z)-octadeca-9,12,15-trienoic acid ESI qTof Isolated Massbank Massbank M+H 279.232 0.0 1 463-40-1 N/A CC/C=C\C/C=C\C/C=C\CCCCCCCC(=O)O 1S/C18H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h3-4,6-7,9-10H,2,5,8,11-17H2,1H3,(H,19,20)/b4-3-,7-6-,10-9- N/A 3 Positive MASSBANK 279.232 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C18H30O2 DTOSIQBPPRVQHS-PDBXOOCHSA-N DTOSIQBPPRVQHS Lipids and lipid-like molecules Fatty Acyls Lineolic acids and derivatives Fatty Acids and Conjugates Unsaturated fatty acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005738623 CCMSLIB00013654351 6582 spectra_filtered.mgf GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.852998 3077800.0 0 8.12779 5 0.00259399 319.148 1 temp/spectra_filtered.mgf6582 1 related spectra of 'abacavir (Delta Mass:31.99)' LC-ESI Orbitrap Crude Pieter Dorrestein Nina Zhao M+H 319.151 0.0 1 N/A N/A N/A N/A N/A 3 Positive PRIVATE-USER 319.151 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze N/A N/A N/A N/A N/A N/A N/A N/A N/A mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013654351 CCMSLIB00005773098 24412 spectra_filtered.mgf GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.850722 329400.0 0 8.94594 8 0.00439453 491.236 1 temp/spectra_filtered.mgf24412 1 Massbank:AU235503 Glimepiride|4-ethyl-3-methyl-N-[2-[4-[(4-methylcyclohexyl)carbamoylsulfamoyl]phenyl]ethyl]-5-oxo-2H-pyrrole-1-carboxamide ESI qTof Isolated Massbank Massbank M+H 491.232 0.0 1 93479-97-1 N/A CCC1=C(C)CN(C(=O)NCCC2=CC=C(C=C2)S(=O)(=O)NC(=O)NC2CCC(C)CC2)C1=O 1S/C24H34N4O5S/c1-4-21-17(3)15-28(22(21)29)24(31)25-14-13-18-7-11-20(12-8-18)34(32,33)27-23(30)26-19-9-5-16(2)6-10-19/h7-8,11-12,16,19H,4-6,9-10,13-15H2,1-3H3,(H,25,31)(H2,26,27,30) N/A 3 Positive MASSBANK 491.232 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C24H34N4O5S WIGIZIANZCJQQY-UHFFFAOYSA-N WIGIZIANZCJQQY Benzenoids Benzene and substituted derivatives Benzenesulfonamides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005773098 CCMSLIB00005435742 26494 spectra_filtered.mgf GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.850663 2787000.0 0 0.321029 12 9.15527e-05 285.185 1 temp/spectra_filtered.mgf26494 1 Simvastatin ion source fragment LC-ESI Orbitrap Commercial Dorrestein lfnothias M+H 285.185 0.0 1 3 Positive GNPS-LIBRARY 285.185 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze N/A N/A N/A N/A N/A N/A N/A N/A N/A mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435742 CCMSLIB00004722156 10589 spectra_filtered.mgf GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.850366 1264900.0 0 1.05183 6 0.000305176 290.138 1 temp/spectra_filtered.mgf10589 1 Norcocaine LC-ESI Orbitrap Commercial Manuel Sergi M+H 290.138 289.131 1 COC(=O)C1C2CCC(N2)CC1OC(=O)C3=CC=CC=C3 InChI=1S/C16H19NO4/c1-20-16(19)14-12-8-7-11(17-12)9-13(14)21-15(18)10-5-3-2-4-6-10/h2-6,11-14,17H,7-9H2,1H3/t11-,12+,13-,14+/m0/s1 3 Positive GNPS-LIBRARY 290.138 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C16H19NO4 AYDBLCSLKNTEJL-UHFFFAOYSA-N AYDBLCSLKNTEJL Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Ornithine alkaloids Tropane alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00004722156 CCMSLIB00010141969 19176 spectra_filtered.mgf GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.850015 2702400.0 0 10.8163 4 0.00665283 615.069 1 temp/spectra_filtered.mgf19176 1 Lifitegrast ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 615.075 614.068 1 N/A N/A CS(=O)(=O)c1cccc(C[C@H](NC(=O)c2c(Cl)cc3CN(C(=O)c4cc5c(cco5)cc4)CCc3c2Cl)C(=O)O)c1 """InChI=1S/C29H24Cl2N2O7S/c1-41(38,39)20-4-2-3-16(11-20)12-23(29(36)37)32-27(34)25-22(30)13-19-15-33(9-7-21(19)26(25)31)28(35)18-6-5-17-8-10-40-24(17)14-18/h2-6,8,10-11,13-14,23H,7,9,12,15H2,1H3,(H,32,34)(H,36,37)/t23-/m0/s1""" JFOZKMSJYSPYLN-QHCPKHFHSA-N 3 Positive MCE-DRUG 615.075 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C29H24Cl2N2O7S JFOZKMSJYSPYLN-QHCPKHFHSA-N JFOZKMSJYSPYLN Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010141969 CCMSLIB00013646573 21276 spectra_filtered.mgf GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.849497 3339000.0 0 8.86256 21 0.00476074 537.17 1 temp/spectra_filtered.mgf21276 1 related spectra of 'ticagrelor (Delta Mass:13.98)' LC-ESI Orbitrap Crude Pieter Dorrestein Nina Zhao M+H 537.175 0.0 1 N/A N/A N/A N/A N/A 3 Positive PRIVATE-USER 537.175 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze N/A N/A N/A N/A N/A N/A N/A N/A N/A mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013646573 CCMSLIB00000078154 18067 spectra_filtered.mgf GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.848772 15382000.0 0 27.9944 17 352.176 353.193 2 temp/spectra_filtered.mgf18067 1 Atazanavir sulfate LC-ESI qTof Commercial Dorrestein Garg_Neha [M+2H] 353.203 704.39 1 229975-97-7 N/A O(C(N[C@H](C(N[C@H]([C@H](CN(NC([C@@H](NC(OC)=O)C(C)(C)C)=O)CC1=CC=C(C=C1)C2=NC=CC=C2)O)CC3=CC=CC=C3)=O)C(C)(C)C)=O)C.S(=O)(=O)(O)O InChI=1S/C38H52N6O7.H2O4S/c1-37(2,3)31(41-35(48)50-7)33(46)40-29(22-25-14-10-9-11-15-25)30(45)24-44(43-34(47)32(38(4,5)6)42-36(49)51-8)23-26-17-19-27(20-18-26)28-16-12-13-21-39-28;1-5(2,3)4/h9-21,29-32,45H,22-24H2,1-8H3,(H,40,46)(H,41,48)(H,42,49)(H,43,47);(H2,1,2,3,4)/t29-,30-,31+,32+;/m0./s1 N/A 1 Positive GNPS-SELLECKCHEM-FDA-PART2 353.203 UPDATE-SINGLE-ANNOTATED-GOLD Gold C38H54N6O11S DQSGVVGOPRWTKI-QVFAWCHISA-N DQSGVVGOPRWTKI Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000078154 CCMSLIB00013646165 7987 spectra_filtered.mgf GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.848758 147900.0 0 0.924606 8 0.000274658 297.054 1 temp/spectra_filtered.mgf7987 1 """related spectra of 'sulfathiazole (Delta Mass:-0.98)', 'sulfamethoxazole (Delta Mass:0.98)'""" LC-ESI Orbitrap Crude Pieter Dorrestein Nina Zhao M+H 297.054 0.0 1 N/A N/A N/A N/A N/A 3 Positive PRIVATE-USER 297.054 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze N/A N/A N/A N/A N/A N/A N/A N/A N/A mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013646165 CCMSLIB00010135575 21726 spectra_filtered.mgf GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.848464 7405000.0 0 0.816612 23 0.000427246 523.194 1 temp/spectra_filtered.mgf21726 1 Ticagrelor ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 523.193 522.186 1 N/A N/A CCCSc1nc(N[C@@H]2C[C@H]2c2cc(F)c(F)cc2)c2nnn([C@@H]3C[C@H](OCCO)[C@@H](O)[C@H]3O)c2n1 """InChI=1S/C23H28F2N6O4S/c1-2-7-36-23-27-21(26-15-9-12(15)11-3-4-13(24)14(25)8-11)18-22(28-23)31(30-29-18)16-10-17(35-6-5-32)20(34)19(16)33/h3-4,8,12,15-17,19-20,32-34H,2,5-7,9-10H2,1H3,(H,26,27,28)/t12-,15+,16+,17-,19-,20+/m0/s1""" OEKWJQXRCDYSHL-FNOIDJSQSA-N 3 Positive MCE-DRUG 523.193 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C23H28F2N6O4S OEKWJQXRCDYSHL-FNOIDJSQSA-N OEKWJQXRCDYSHL N/A N/A N/A Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010135575 CCMSLIB00003138499 30413 spectra_filtered.mgf GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.848084 171200.0 0 3.04912 5 0.000411987 135.117 1 temp/spectra_filtered.mgf30413 1 Adamantylidene ESI qTof Isolated Data from Joshua Wollam Data deposited by fevargas M+H 135.117 134.11 1 768945 N/A C1C2CC3CC1CC(C2)[C]3 InChI=1S/C10H14/c1-7-2-9-4-8(1)5-10(3-7)6-9/h7-10H,1-5H2 N/A 3 Positive GNPS-NIST14-MATCHES 135.117 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H14 DCBMHXCACVDWJZ-UHFFFAOYSA-N DCBMHXCACVDWJZ N/A N/A N/A Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003138499 CCMSLIB00010129728 2048 spectra_filtered.mgf GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.846077 1513000.0 0 0.488674 4 7.62939e-05 156.124 1 temp/spectra_filtered.mgf2048 1 Imeglimin ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 156.124 155.117 0 N/A N/A C[C@@H]1N=C(N)NC(N(C)C)=N1 """InChI=1S/C6H13N5/c1-4-8-5(7)10-6(9-4)11(2)3/h4H,1-3H3,(H3,7,8,9,10)/t4-/m1/s1""" GFICWFZTBXUVIG-SCSAIBSYSA-N 3 Positive MCE-DRUG 156.124 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C6H13N5 GFICWFZTBXUVIG-SCSAIBSYSA-N GFICWFZTBXUVIG Organoheterocyclic compounds Triazines Aminotriazines Histidine alkaloids Imidazole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010129728 CCMSLIB00010137476 5435 spectra_filtered.mgf GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.845612 23000000.0 0 0.990042 6 0.000152588 154.122 1 temp/spectra_filtered.mgf5435 1 gabapentin ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 154.123 171.126 1 N/A N/A NCC1(CC(=O)O)CCCCC1 """InChI=1S/C9H17NO2/c10-7-9(6-8(11)12)4-2-1-3-5-9/h1-7,10H2,(H,11,12)""" UGJMXCAKCUNAIE-UHFFFAOYSA-N 3 Positive MCE-DRUG 154.123 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H17NO2 UGJMXCAKCUNAIE-UHFFFAOYSA-N UGJMXCAKCUNAIE Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010137476 CCMSLIB00000005792 21195 spectra_filtered.mgf GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.844743 63825000.0 0 3.8256 16 0.00341797 893.444 1 temp/spectra_filtered.mgf21195 1 Valsartan LC-ESI qTof Isolated Sirenas Ed Esquenazi M+H 893.447 435.227 1 N/A N/A CCCCC(=O)N(CC1=CC=C(C=C1)C2=CC=CC=C2C3=NNN=N3)[C@@H](C(C)C)C(=O)O InChI=1S/C24H29N5O3/c1-4-5-10-21(30)29(22(16(2)3)24(31)32)15-17-11-13-18(14-12-17)19-8-6-7-9-20(19)23-25-27-28-26-23/h6-9,11-14,16,22H,4-5,10,15H2,1-3H3,(H,31,32)(H,25,26,27,28)/t22-/m0/s1 N/A 3 Positive GNPS-SELLECKCHEM-FDA-PART1 893.447 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C24H29N5O3 ACWBQPMHZXGDFX-QFIPXVFZSA-N ACWBQPMHZXGDFX Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000005792 CCMSLIB00005738623 22896 spectra_filtered.mgf GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.843931 1836400.0 0 0.655747 10 0.000183105 279.232 1 temp/spectra_filtered.mgf22896 1 Massbank:RP030402 ?-linolenic acid|linolenic acid|(9Z,12Z,15Z)-octadeca-9,12,15-trienoic acid ESI qTof Isolated Massbank Massbank M+H 279.232 0.0 1 463-40-1 N/A CC/C=C\C/C=C\C/C=C\CCCCCCCC(=O)O 1S/C18H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h3-4,6-7,9-10H,2,5,8,11-17H2,1H3,(H,19,20)/b4-3-,7-6-,10-9- N/A 3 Positive MASSBANK 279.232 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C18H30O2 DTOSIQBPPRVQHS-PDBXOOCHSA-N DTOSIQBPPRVQHS Lipids and lipid-like molecules Fatty Acyls Lineolic acids and derivatives Fatty Acids and Conjugates Unsaturated fatty acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005738623 CCMSLIB00013643179 14748 spectra_filtered.mgf GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.842684 86300.0 0 13.0715 6 0.003479 266.156 1 temp/spectra_filtered.mgf14748 1 related spectra of 'doxepin (Delta Mass:-14.02)' LC-ESI Orbitrap Crude Pieter Dorrestein Nina Zhao M+H 266.153 0.0 1 N/A N/A N/A N/A N/A 3 Positive PRIVATE-USER 266.153 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze N/A N/A N/A N/A N/A N/A N/A N/A N/A mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013643179 CCMSLIB00010135642 20739 spectra_filtered.mgf GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.842311 7965000.0 0 1.2876 13 0.000579834 450.322 1 temp/spectra_filtered.mgf20739 1 Glycoursodeoxycholic acid ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 450.321 449.314 1 N/A N/A C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C """InChI=1S/C26H43NO5/c1-15(4-7-22(30)27-14-23(31)32)18-5-6-19-24-20(9-11-26(18,19)3)25(2)10-8-17(28)12-16(25)13-21(24)29/h15-21,24,28-29H,4-14H2,1-3H3,(H,27,30)(H,31,32)/t15-,16+,17-,18-,19+,20+,21+,24+,25+,26-/m1/s1""" GHCZAUBVMUEKKP-XROMFQGDSA-N 3 Positive MCE-DRUG 450.321 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C26H43NO5 GHCZAUBVMUEKKP-XROMFQGDSA-N GHCZAUBVMUEKKP Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010135642 CCMSLIB00010143180 9388 spectra_filtered.mgf GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.84145 2128000.0 0 7.60145 13 0.00247192 325.194 1 temp/spectra_filtered.mgf9388 1 quinidine ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 325.191 324.184 1 N/A N/A C=C[C@H]1CN2CC[C@H]1C[C@@H]2[C@@H](O)c1ccnc2ccc(OC)cc12 """InChI=1S/C20H24N2O2/c1-3-13-12-22-9-7-14(13)10-19(22)20(23)16-6-8-21-18-5-4-15(24-2)11-17(16)18/h3-6,8,11,13-14,19-20,23H,1,7,9-10,12H2,2H3/t13-,14-,19+,20-/m0/s1""" LOUPRKONTZGTKE-LHHVKLHASA-N 3 Positive MCE-DRUG 325.191 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C20H24N2O2 LOUPRKONTZGTKE-LHHVKLHASA-N LOUPRKONTZGTKE N/A N/A N/A Tryptophan alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010143180 CCMSLIB00005730682 17535 spectra_filtered.mgf GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.841321 91900.0 0 1.46362 4 0.000396729 271.06 1 temp/spectra_filtered.mgf17535 1 Massbank:EQ326502 Genistein|5,7-dihydroxy-3-(4-hydroxyphenyl)chromen-4-one ESI Hybrid FT Isolated Massbank Massbank M+H 271.06 0.0 1 446-72-0 N/A C1=CC(=CC=C1C2=COC3=CC(=CC(=C3C2=O)O)O)O 1S/C15H10O5/c16-9-3-1-8(2-4-9)11-7-20-13-6-10(17)5-12(18)14(13)15(11)19/h1-7,16-18H N/A 3 Positive MASSBANK 271.06 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C15H10O5 TZBJGXHYKVUXJN-UHFFFAOYSA-N TZBJGXHYKVUXJN Phenylpropanoids and polyketides Isoflavonoids Isoflav-2-enes Isoflavonoids Isoflavones Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005730682 CCMSLIB00000210686 3138 spectra_filtered.mgf GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.840306 146000.0 0 6.71902 9 0.00192261 286.142 1 temp/spectra_filtered.mgf3138 1 Massbank:EA274404 Morphine|(5alpha,6alpha)-17-Methyl-7,8-didehydro-4,5-epoxymorphinan-3,6-diol ESI LC-ESI-ITFT Isolated Putative Massbank Match Massbank [M+H]+ 286.144 0.0 1 57-27-2 N/A CN1CC[C@]23c4c5ccc(c4O[C@H]2[C@H](C=C[C@H]3[C@H]1C5)O)O 1S/C17H19NO3/c1-18-7-6-17-10-3-5-13(20)16(17)21-15-12(19)4-2-9(14(15)17)8-11(10)18/h2-5,10-11,13,16,19-20H,6-8H2,1H3/t10-,11+,13-,16-,17-/m0/s1 N/A 3 Positive MASSBANK 286.144 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C17H19NO3 BQJCRHHNABKAKU-KBQPJGBKSA-N BQJCRHHNABKAKU N/A N/A N/A Tyrosine alkaloids Isoquinoline alkaloids|Morphinan alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000210686 CCMSLIB00013654375 17509 spectra_filtered.mgf GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.839706 249730000.0 0 3.5661 5 0.00109863 308.078 1 temp/spectra_filtered.mgf17509 1 related spectra of '2573_Sertraline (Delta Mass:1.993)' LC-ESI Orbitrap Crude Pieter Dorrestein Nina Zhao M+H 308.077 0.0 1 N/A N/A N/A N/A N/A 3 Positive PRIVATE-USER 308.077 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze N/A N/A N/A N/A N/A N/A N/A N/A N/A mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013654375 CCMSLIB00000078385 18232 spectra_filtered.mgf GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.838447 8519000.0 0 0.849262 12 0.000396729 467.145 1 temp/spectra_filtered.mgf18232 1 Raltegravir (MK-0518) LC-ESI qTof Commercial Dorrestein Garg_Neha [M+Na] 467.145 444.156 1 """518048-05-0, 1292804-07-9 (sodium salt)""" N/A N1(C(=NC(=C(C1=O)O)C(NCC2=CC=C(C=C2)F)=O)C(NC(C3=NN=C(O3)C)=O)(C)C)C InChI=1S/C20H21FN6O5/c1-10-25-26-17(32-10)16(30)24-20(2,3)19-23-13(14(28)18(31)27(19)4)15(29)22-9-11-5-7-12(21)8-6-11/h5-8,28H,9H2,1-4H3,(H,22,29)(H,24,30) N/A 1 Positive GNPS-SELLECKCHEM-FDA-PART2 467.145 UPDATE-SINGLE-ANNOTATED-GOLD Gold C20H21FN6O5 CZFFBEXEKNGXKS-UHFFFAOYSA-N CZFFBEXEKNGXKS Organoheterocyclic compounds Diazines Pyrimidines and pyrimidine derivatives Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000078385 CCMSLIB00013649544 16862 spectra_filtered.mgf GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.838402 13332000.0 0 0.454167 20 0.000366211 806.336 1 temp/spectra_filtered.mgf16862 1 related spectra of 'cobicistat (Delta Mass:29.97)' LC-ESI Orbitrap Crude Pieter Dorrestein Nina Zhao M+H 806.336 0.0 1 N/A N/A N/A N/A N/A 3 Positive PRIVATE-USER 806.336 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze N/A N/A N/A N/A N/A N/A N/A N/A N/A mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013649544 CCMSLIB00005777168 18359 spectra_filtered.mgf GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.836993 3370000.0 0 1.1014 5 0.000305176 277.079 1 temp/spectra_filtered.mgf18359 1 Massbank:AU235002 Flutamide|2-methyl-N-[4-nitro-3-(trifluoromethyl)phenyl]propanamide ESI qTof Isolated Massbank Massbank M+H 277.079 0.0 1 37209-54-4 N/A CC(C)C(=O)NC1=CC(=C(C=C1)[N+]([O-])=O)C(F)(F)F 1S/C11H11F3N2O3/c1-6(2)10(17)15-7-3-4-9(16(18)19)8(5-7)11(12,13)14/h3-6H,1-2H3,(H,15,17) N/A 3 Positive MASSBANK 277.079 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze N/A MKXKFYHWDHIYRV-UHFFFAOYSA-N MKXKFYHWDHIYRV Benzenoids Benzene and substituted derivatives Trifluoromethylbenzenes N/A N/A N/A mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005777168 CCMSLIB00003135748 409 spectra_filtered.mgf GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.836237 16450000.0 0 1.13274 5 0.000198364 175.119 1 temp/spectra_filtered.mgf409 1 Spectral Match to L-Arginine from NIST14 ESI QQQ Isolated Data from Gabriel Haddad Data deposited by mjmeehan M+H 175.119 174.112 1 74793 N/A C(C[C@@H](C(=O)O)N)CN=C(N)N InChI=1S/C6H14N4O2/c7-4(5(11)12)2-1-3-10-6(8)9/h4H,1-3,7H2,(H,11,12)(H4,8,9,10)/t4-/m0/s1 N/A 3 Positive GNPS-NIST14-MATCHES 175.119 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C6H14N4O2 ODKSFYDXXFIFQN-BYPYZUCNSA-N ODKSFYDXXFIFQN Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135748 CCMSLIB00000568526 7947 spectra_filtered.mgf GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.835788 7275000.0 0 24.9483 6 0.0078125 313.14 1 temp/spectra_filtered.mgf7947 1 MoNA:970853 Olanzapine LC-ESI qTof Isolated MoNA MoNA M+H 313.148 312.141 1 N/A N/A CC1=CC2=C(S1)NC3=CC=CC=C3N=C2N4CCN(CC4)C InChI=1S/C17H20N4S/c1-12-11-13-16(21-9-7-20(2)8-10-21)18-14-5-3-4-6-15(14)19-17(13)22-12/h3-6,11,18H,7-10H2,1-2H3 N/A 3 Positive MONA 313.148 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C17H20N4S KVWDHTXUZHCGIO-UHFFFAOYSA-N KVWDHTXUZHCGIO N/A N/A N/A Tryptophan alkaloids Corynanthe type Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000568526 CCMSLIB00010149420 20265 spectra_filtered.mgf GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.835784 1319200000.0 0 0.943402 21 0.000732422 776.362 1 temp/spectra_filtered.mgf20265 1 Cobicistat ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 776.362 775.355 1 N/A N/A CC(C)c1nc(CN(C)C(=O)N[C@@H](CCN2CCOCC2)C(=O)N[C@H](CC[C@H](Cc2ccccc2)NC(=O)OCc2cncs2)Cc2ccccc2)cs1 """InChI=1S/C40H53N7O5S2/c1-29(2)38-43-34(27-53-38)25-46(3)39(49)45-36(16-17-47-18-20-51-21-19-47)37(48)42-32(22-30-10-6-4-7-11-30)14-15-33(23-31-12-8-5-9-13-31)44-40(50)52-26-35-24-41-28-54-35/h4-13,24,27-29,32-33,36H,14-23,25-26H2,1-3H3,(H,42,48)(H,44,50)(H,45,49)/t32-,33-,36+/m1/s1""" ZCIGNRJZKPOIKD-CQXVEOKZSA-N 3 Positive MCE-DRUG 776.362 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C40H53N7O5S2 ZCIGNRJZKPOIKD-CQXVEOKZSA-N ZCIGNRJZKPOIKD Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010149420 CCMSLIB00010145537 17334 spectra_filtered.mgf GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.83574 10009100.0 0 3.78844 14 0.00238037 628.327 1 temp/spectra_filtered.mgf17334 1 ethyl 3-[[2-[[4-(N'-hexoxycarbonylcarbamimidoyl)anilino]methyl]-1-methylbenzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoate ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 628.324 627.317 1 N/A N/A CCCCCCOC(=O)NC(=N)c1ccc(NCc2nc3c(ccc(C(=O)N(CCC(=O)OCC)c4ccccn4)c3)n2C)cc1 """InChI=1S/C34H41N7O5/c1-4-6-7-10-21-46-34(44)39-32(35)24-12-15-26(16-13-24)37-23-30-38-27-22-25(14-17-28(27)40(30)3)33(43)41(20-18-31(42)45-5-2)29-11-8-9-19-36-29/h8-9,11-17,19,22,37H,4-7,10,18,20-21,23H2,1-3H3,(H2,35,39,44)""" KSGXQBZTULBEEQ-UHFFFAOYSA-N 3 Positive MCE-DRUG 628.324 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C34H41N7O5 KSGXQBZTULBEEQ-UHFFFAOYSA-N KSGXQBZTULBEEQ N/A N/A N/A Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010145537 CCMSLIB00005435742 24366 spectra_filtered.mgf GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.835383 114100.0 0 0.0 11 0.0 285.185 1 temp/spectra_filtered.mgf24366 1 Simvastatin ion source fragment LC-ESI Orbitrap Commercial Dorrestein lfnothias M+H 285.185 0.0 1 3 Positive GNPS-LIBRARY 285.185 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze N/A N/A N/A N/A N/A N/A N/A N/A N/A mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435742 CCMSLIB00013654763 15421 spectra_filtered.mgf GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.834296 405600.0 0 0.336387 4 9.15527e-05 272.165 1 temp/spectra_filtered.mgf15421 1 """related spectra of 'Massbank:AU267102 Diphenhydramine|2-benzhydryloxy-N,N-dimethylethanamine (Delta Mass:15.995)'""" LC-ESI Orbitrap Crude Pieter Dorrestein Nina Zhao M+H 272.165 0.0 1 N/A N/A N/A N/A N/A 3 Positive PRIVATE-USER 272.165 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze N/A N/A N/A N/A N/A N/A N/A N/A N/A mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013654763 CCMSLIB00005463897 18799 spectra_filtered.mgf GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.833879 5592000.0 0 1.36667 15 0.000488281 357.279 1 temp/spectra_filtered.mgf18799 1 DEOXYCHOLATE ESI Orbitrap Commercial Dorrestein Kelly Weldon M-2H2O+H 357.279 392.293 1 302-95-4 222528.0 [H][C@@]12CC[C@H]([C@H](C)CCC(O)=O)[C@@]1(C)[C@@H](O)C[C@@]1([H])[C@@]2([H])CC[C@]2([H])C[C@H](O)CC[C@]12C InChI=1S/C24H40O4/c1-14(4-9-22(27)28)18-7-8-19-17-6-5-15-12-16(25)10-11-23(15,2)20(17)13-21(26)24(18,19)3/h14-21,25-26H,4-13H2,1-3H3,(H,27,28)/t14-,15-,16-,17+,18-,19+,20+,21+,23+,24-/m1/s1 N/A 1 Positive GNPS-MSMLS 357.279 UPDATE-SINGLE-ANNOTATED-GOLD Gold C24H40O4 KXGVEGMKQFWNSR-LLQZFEROSA-N KXGVEGMKQFWNSR Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005463897 CCMSLIB00000841399 6358 spectra_filtered.mgf GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.833465 906900.0 0 0.608055 8 0.000183105 301.133 1 temp/spectra_filtered.mgf6358 1 MassbankEU:ET300102 RAN-dm|Desmethyl Ranitidine|(E)-1-N-methyl-1-N`-[2-[[5-(methylaminomethyl)furan-2-yl]methylsulfanyl]ethyl]-2-nitroethene-1,1-diamine ESI LC-ESI-QFT Isolated Massbank EU Massbank [M+H]+ 301.133 0.0 1 66357-25-3 N/A CN/C(NCCSCC1=CC=C(CNC)O1)=C\[N+]([O-])=O 1S/C12H20N4O3S/c1-13-7-10-3-4-11(19-10)9-20-6-5-15-12(14-2)8-16(17)18/h3-4,8,13-15H,5-7,9H2,1-2H3/b12-8+ N/A 3 Positive MASSBANKEU 301.133 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze N/A WZLBVRXZNDXPPW-XYOKQWHBSA-N WZLBVRXZNDXPPW Organic nitrogen compounds Organonitrogen compounds Amines N/A N/A N/A mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000841399 CCMSLIB00004680092 12961 spectra_filtered.mgf GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.833331 1360500.0 0 3.24805 6 0.00140381 432.2 1 temp/spectra_filtered.mgf12961 1 Diphenhydramine-N-glucuronide LC-ESI qTof Lysate Pieter Dorrestein Alan Jarmusch M+H 432.201 0.0 1 C[N+](C)(CCOC(C1=CC=CC=C1)C1=CC=CC=C1)C1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C(O)=O InChI=1S/C23H29NO7/c1-24(2,22-19(27)17(25)18(26)21(31-22)23(28)29)13-14-30-20(15-9-5-3-6-10-15)16-11-7-4-8-12-16/h3-12,17-22,25-27H,13-14H2,1-2H3/p+1/t17-,18-,19+,21-,22?/m0/s1 3 Positive GNPS-LIBRARY 432.201 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze N/A OAIGZXXQYIJBLR-VAUIJEFBSA-O OAIGZXXQYIJBLR Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates N/A N/A N/A mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00004680092 CCMSLIB00003138718 28445 spectra_filtered.mgf GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.832993 442900.0 0 1.19762 13 0.000396729 331.263 1 temp/spectra_filtered.mgf28445 1 Spectral Match to Eicosapentaenoic acid ethyl ester from NIST14 ESI qTof Isolated Data from Piel, Dittmann Data deposited by eriche M+H 331.263 330.256 1 86227476 N/A CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)OCC InChI=1S/C22H34O2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(23)24-4-2/h5-6,8-9,11-12,14-15,17-18H,3-4,7,10,13,16,19-21H2,1-2H3/b6-5-,9-8-,12-11-,15-14-,18-17- N/A 3 Positive GNPS-NIST14-MATCHES 331.263 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C22H34O2 SSQPWTVBQMWLSZ-AAQCHOMXSA-N SSQPWTVBQMWLSZ Lipids and lipid-like molecules Fatty Acyls Fatty acid esters Fatty esters Wax monoesters Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003138718 CCMSLIB00003139097 21471 spectra_filtered.mgf GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.832895 396000.0 0 0.695245 6 0.000213623 307.263 1 temp/spectra_filtered.mgf21471 1 Spectral Match to cis-8,11,14-Eicosatrienoic acid from NIST14 ESI qTof Isolated Data from Jessica Metcalf Data deposited by mjmeehan M+H 307.263 306.256 1 1783842 N/A CCCCC/C=C\C/C=C\C/C=C\CCCCCCC(=O)O InChI=1S/C20H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h6-7,9-10,12-13H,2-5,8,11,14-19H2,1H3,(H,21,22)/b7-6-,10-9-,13-12- N/A 3 Positive GNPS-NIST14-MATCHES 307.263 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C20H34O2 HOBAELRKJCKHQD-QNEBEIHSSA-N HOBAELRKJCKHQD Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Fatty Acids and Conjugates Unsaturated fatty acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003139097 CCMSLIB00003138499 20210 spectra_filtered.mgf GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.831361 219800.0 0 3.04912 5 0.000411987 135.117 1 temp/spectra_filtered.mgf20210 1 Adamantylidene ESI qTof Isolated Data from Joshua Wollam Data deposited by fevargas M+H 135.117 134.11 1 768945 N/A C1C2CC3CC1CC(C2)[C]3 InChI=1S/C10H14/c1-7-2-9-4-8(1)5-10(3-7)6-9/h7-10H,1-5H2 N/A 3 Positive GNPS-NIST14-MATCHES 135.117 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H14 DCBMHXCACVDWJZ-UHFFFAOYSA-N DCBMHXCACVDWJZ N/A N/A N/A Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003138499 CCMSLIB00013655165 11687 spectra_filtered.mgf GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.830783 314000.0 0 10.0997 4 0.00299072 296.124 1 temp/spectra_filtered.mgf11687 1 related spectra of 'Spectral Match to Quetiapine from METLIN (Delta Mass:-88.053)' LC-ESI Orbitrap Crude Pieter Dorrestein Nina Zhao M+H 296.121 0.0 1 N/A N/A N/A N/A N/A 3 Positive PRIVATE-USER 296.121 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze N/A N/A N/A N/A N/A N/A N/A N/A N/A mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013655165 CCMSLIB00003138499 25922 spectra_filtered.mgf GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.83006 303000.0 0 3.04912 5 0.000411987 135.117 1 temp/spectra_filtered.mgf25922 1 Adamantylidene ESI qTof Isolated Data from Joshua Wollam Data deposited by fevargas M+H 135.117 134.11 1 768945 N/A C1C2CC3CC1CC(C2)[C]3 InChI=1S/C10H14/c1-7-2-9-4-8(1)5-10(3-7)6-9/h7-10H,1-5H2 N/A 3 Positive GNPS-NIST14-MATCHES 135.117 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H14 DCBMHXCACVDWJZ-UHFFFAOYSA-N DCBMHXCACVDWJZ N/A N/A N/A Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003138499 CCMSLIB00013645352 30552 spectra_filtered.mgf GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.829292 162600.0 0 31.827 8 0.00875854 275.201 1 temp/spectra_filtered.mgf30552 1 related spectra of 'digoxigenin (Delta Mass:-116.06)' LC-ESI Orbitrap Crude Pieter Dorrestein Nina Zhao M+H 275.192 0.0 1 N/A N/A N/A N/A N/A 3 Positive PRIVATE-USER 275.192 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze N/A N/A N/A N/A N/A N/A N/A N/A N/A mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013645352 CCMSLIB00005435595 17734 spectra_filtered.mgf GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.829277 1726000.0 0 4.5354 12 0.00210571 464.282 1 temp/spectra_filtered.mgf17734 1 tauroursodeoxycholic acid ESI Orbitrap commercial Dorrestein A. Jarmusch M-2H2O+H 464.284 499.297 1 35807-85-3 N/A C[C@H](CCC(=O)NCCS(=O)(=O)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2[C@H](C[C@H]4[C@@]3(CC[C@H](C4)O)C)O)C 1S/C26H45NO6S/c1-16(4-7-23(30)27-12-13-34(31,32)33)19-5-6-20-24-21(9-11-26(19,20)3)25(2)10-8-18(28)14-17(25)15-22(24)29/h16-22,24,28-29H,4-15H2,1-3H3,(H,27,30)(H,31,32,33)/t16-,17+,18-,19-,20+,21+,22+,24+,25+,26-/m1/s1 N/A 1 Positive BILELIB19 464.284 UPDATE-SINGLE-ANNOTATED-GOLD Gold C26H45NO6S BHTRKEVKTKCXOH-LBSADWJPSA-N BHTRKEVKTKCXOH Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435595 CCMSLIB00013654561 14147 spectra_filtered.mgf GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.828857 5847700.0 0 3.69083 4 0.00149536 405.158 1 temp/spectra_filtered.mgf14147 1 related spectra of 'Levocetirizine (Delta Mass:15.995)' LC-ESI Orbitrap Crude Pieter Dorrestein Nina Zhao M+H 405.156 0.0 1 N/A N/A N/A N/A N/A 3 Positive PRIVATE-USER 405.156 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze N/A N/A N/A N/A N/A N/A N/A N/A N/A mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013654561 CCMSLIB00005731224 11717 spectra_filtered.mgf GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.828658 337100.0 0 7.40385 16 0.0032959 445.163 1 temp/spectra_filtered.mgf11717 1 Massbank:EQ367803 Doxycycline|8-carbamoyl-10-(dimethylazaniumyl)-4,6a,7,11-tetrahydroxy-12-methyl-6,9-dioxo-10a,11,11a,12-tetrahydro-10H-tetracen-5-olate ESI Hybrid FT Isolated Massbank Massbank M+H 445.16 0.0 1 564-25-0 N/A CC1C2C(C3C(C(=O)C(=C(C3(C(=O)C2=C(C4=C1C=CC=C4O)O)O)O)C(=O)N)N(C)C)O 1S/C22H24N2O8/c1-7-8-5-4-6-9(25)11(8)16(26)12-10(7)17(27)14-15(24(2)3)18(28)13(21(23)31)20(30)22(14,32)19(12)29/h4-7,10,14-15,17,25-27,30,32H,1-3H3,(H2,23,31) N/A 3 Positive MASSBANK 445.16 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C22H24N2O8 SGKRLCUYIXIAHR-UHFFFAOYSA-N SGKRLCUYIXIAHR N/A N/A N/A Polycyclic aromatic polyketides Tetracyclines Polyketides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005731224 CCMSLIB00013653991 20231 spectra_filtered.mgf GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.827805 3055800.0 0 11.641 13 0.0065918 566.249 1 temp/spectra_filtered.mgf20231 1 """related spectra of 'darunavir (Delta Mass:18.01)', 'darunavir (Delta Mass:18.01)'""" LC-ESI Orbitrap Crude Pieter Dorrestein Nina Zhao M+H 566.255 0.0 1 N/A N/A N/A N/A N/A 3 Positive PRIVATE-USER 566.255 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze N/A N/A N/A N/A N/A N/A N/A N/A N/A mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013653991 CCMSLIB00010131384 16330 spectra_filtered.mgf GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.827218 6644000.0 0 23.3421 2 0.00646973 277.176 1 temp/spectra_filtered.mgf16330 1 Mebhydrolin ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 277.17 276.163 1 N/A N/A CN1CCc2c(C1)c1c(cccc1)n2Cc1ccccc1 """InChI=1S/C19H20N2/c1-20-12-11-19-17(14-20)16-9-5-6-10-18(16)21(19)13-15-7-3-2-4-8-15/h2-10H,11-14H2,1H3""" FQQIIPAOSKSOJM-UHFFFAOYSA-N 3 Positive MCE-DRUG 277.17 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C19H20N2 FQQIIPAOSKSOJM-UHFFFAOYSA-N FQQIIPAOSKSOJM Organoheterocyclic compounds Indoles and derivatives N-alkylindoles Tryptophan alkaloids Carboline alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010131384 CCMSLIB00010145525 13726 spectra_filtered.mgf GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.827166 6318000.0 0 20.3064 11 0.00772095 380.214 1 temp/spectra_filtered.mgf13726 1 donepezil ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 380.222 379.215 1 N/A N/A COc1c(OC)cc2C(=O)C(CC3CCN(Cc4ccccc4)CC3)Cc2c1 """InChI=1S/C24H29NO3/c1-27-22-14-19-13-20(24(26)21(19)15-23(22)28-2)12-17-8-10-25(11-9-17)16-18-6-4-3-5-7-18/h3-7,14-15,17,20H,8-13,16H2,1-2H3""" ADEBPBSSDYVVLD-UHFFFAOYSA-N 3 Positive MCE-DRUG 380.222 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C24H29NO3 ADEBPBSSDYVVLD-UHFFFAOYSA-N ADEBPBSSDYVVLD Organoheterocyclic compounds Piperidines Benzylpiperidines Tyrosine alkaloids Isoquinoline alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010145525 CCMSLIB00010136429 14841 spectra_filtered.mgf GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.827153 1013200.0 0 22.7287 4 0.00575256 253.103 1 temp/spectra_filtered.mgf14841 1 OXCARBAZEPINE ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 253.097 252.09 1 N/A N/A NC(=O)N1c2ccccc2CC(=O)c2ccccc21 """InChI=1S/C15H12N2O2/c16-15(19)17-12-7-3-1-5-10(12)9-14(18)11-6-2-4-8-13(11)17/h1-8H,9H2,(H2,16,19)""" CTRLABGOLIVAIY-UHFFFAOYSA-N 3 Positive MCE-DRUG 253.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C15H12N2O2 CTRLABGOLIVAIY-UHFFFAOYSA-N CTRLABGOLIVAIY Organoheterocyclic compounds Benzazepines Dibenzazepines Anthranilic acid alkaloids Quinoline alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010136429 CCMSLIB00000214294 1361 spectra_filtered.mgf GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.827034 333000.0 0 2.22681 2 0.000305176 137.046 1 temp/spectra_filtered.mgf1361 1 Massbank:FIO00456 Allopurinol ESI LC-ESI-QTOF Isolated Putative Massbank Match Massbank [M+H]+ 137.046 0.0 1 315-30-0 N/A Oc(n2)c(n1)c(nc2)cn1 1S/C5H4N4O/c10-5-4-3(1-8-9-4)6-2-7-5/h1-2H,(H,8,9)(H,6,7,10) N/A 3 Positive MASSBANK 137.046 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze N/A N/A N/A N/A N/A N/A N/A N/A N/A mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000214294 CCMSLIB00005775936 13169 spectra_filtered.mgf GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.825786 761400.0 0 11.1884 6 0.00390625 349.129 1 temp/spectra_filtered.mgf13169 1 Massbank:AU236502 Torasemide|Torsemide|1-[4-(3-methylanilino)pyridin-3-yl]sulfonyl-3-propan-2-ylurea ESI qTof Isolated Massbank Massbank M+H 349.133 0.0 1 56211-40-6 N/A CC(C)NC(=O)NS(=O)(=O)C1=CN=CC=C1NC1=CC=CC(C)=C1 1S/C16H20N4O3S/c1-11(2)18-16(21)20-24(22,23)15-10-17-8-7-14(15)19-13-6-4-5-12(3)9-13/h4-11H,1-3H3,(H,17,19)(H2,18,20,21) N/A 3 Positive MASSBANK 349.133 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C16H20N4O3S NGBFQHCMQULJNZ-UHFFFAOYSA-N NGBFQHCMQULJNZ Organoheterocyclic compounds Pyridines and derivatives Pyridinesulfonamides Pseudoalkaloids Phenylalanine-derived alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005775936 CCMSLIB00003139010 7232 spectra_filtered.mgf GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.825223 106300.0 0 0.485583 5 0.000183105 377.084 1 temp/spectra_filtered.mgf7232 1 Spectral Match to Chlorogenic acid from NIST14 ESI Ion Trap Isolated Data from PC Dorrestein Data deposited by daniel M+Na 377.084 354.095 1 327979 N/A C1[C@H]([C@H]([C@@H](C[C@@]1(C(=O)O)O)OC(=O)/C=C/C2=CC(=C(C=C2)O)O)O)O InChI=1S/C16H18O9/c17-9-3-1-8(5-10(9)18)2-4-13(20)25-12-7-16(24,15(22)23)6-11(19)14(12)21/h1-5,11-12,14,17-19,21,24H,6-7H2,(H,22,23)/b4-2+/t11-,12-,14-,16+/m1/s1 N/A 3 Positive GNPS-NIST14-MATCHES 377.084 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C16H18O9 CWVRJTMFETXNAD-JUHZACGLSA-N CWVRJTMFETXNAD Organic oxygen compounds Organooxygen compounds Alcohols and polyols Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003139010 CCMSLIB00000006523 18029 spectra_filtered.mgf GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.825132 5728000.0 0 5.46724 8 0.00210571 385.149 1 temp/spectra_filtered.mgf18029 1 Loratadine LC-ESI qTof Isolated Sirenas Ed Esquenazi M+H 385.151 382.145 1 N/A N/A CCOC(=O)N1CCC(=C2C3=C(CCC4=C2N=CC=C4)C=C(C=C3)Cl)CC1 InChI=1S/C22H23ClN2O2/c1-2-27-22(26)25-12-9-15(10-13-25)20-19-8-7-18(23)14-17(19)6-5-16-4-3-11-24-21(16)20/h3-4,7-8,11,14H,2,5-6,9-10,12-13H2,1H3 N/A 3 Positive GNPS-SELLECKCHEM-FDA-PART1 385.151 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C22H23ClN2O2 JCCNYMKQOSZNPW-UHFFFAOYSA-N JCCNYMKQOSZNPW N/A N/A N/A Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000006523 CCMSLIB00013643286 14193 spectra_filtered.mgf GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.823784 815100.0 0 27.0028 14 0.00964355 357.142 1 temp/spectra_filtered.mgf14193 1 related spectra of 'topiramate (Delta Mass:17.03)' LC-ESI Orbitrap Crude Pieter Dorrestein Nina Zhao M+H 357.132 0.0 1 N/A N/A N/A N/A N/A 3 Positive PRIVATE-USER 357.132 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze N/A N/A N/A N/A N/A N/A N/A N/A N/A mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013643286 CCMSLIB00010012166 1763 spectra_filtered.mgf GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.823313 1186000.0 0 2.94533 3 0.000297546 101.023 1 temp/spectra_filtered.mgf1763 1 Succinic acid LC-ESI qTof Commercial Stephane GREFF Stephane GREFF M+H-H2O 101.023 118.027 1 110-15-6 1110 C(CC(=O)O)C(=O)O 1S/C4H6O4/c5-3(6)1-2-4(7)8/h1-2H2,(H,5,6)(H,7,8) KDYFGRWQOYBRFD-UHFFFAOYSA-N 3 Positive GNPS-LIBRARY 101.023 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C4H6O4 KDYFGRWQOYBRFD-UHFFFAOYSA-N KDYFGRWQOYBRFD Organic acids and derivatives Carboxylic acids and derivatives Dicarboxylic acids and derivatives Fatty Acids and Conjugates Dicarboxylic acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010012166 CCMSLIB00013651869 16704 spectra_filtered.mgf GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.821847 2588500.0 0 1.47915 16 0.000732422 495.163 1 temp/spectra_filtered.mgf16704 1 related spectra of 'ticagrelor (Delta Mass:-28.03)' LC-ESI Orbitrap Crude Pieter Dorrestein Nina Zhao M+H 495.162 0.0 1 N/A N/A N/A N/A N/A 3 Positive PRIVATE-USER 495.162 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze N/A N/A N/A N/A N/A N/A N/A N/A N/A mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013651869 CCMSLIB00005883860 2182 spectra_filtered.mgf GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.820666 1560000.0 0 2.70943 3 0.000411987 152.057 1 temp/spectra_filtered.mgf2182 1 GUANINE - 60.0 eV ESI Orbitrap Isolated Madeleine Ernst Anna Abrahamsson M+H 152.057 0.0 1 73-40-5 N/A NC1=NC(=O)C2=C(N1)N=CN2 InChI=1S/C5H5N5O/c6-5-9-3-2(4(11)10-5)7-1-8-3/h1H,(H4,6,7,8,9,10,11) N/A 1 Positive GNPS-LIBRARY 152.057 UPDATE-SINGLE-ANNOTATED-GOLD Gold C5H5N5O UYTPUPDQBNUYGX-UHFFFAOYSA-N UYTPUPDQBNUYGX Organoheterocyclic compounds Imidazopyrimidines Purines and purine derivatives Pseudoalkaloids pteridine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005883860 CCMSLIB00013650693 19820 spectra_filtered.mgf GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.820598 165900.0 0 3.28353 8 0.00189209 576.239 1 temp/spectra_filtered.mgf19820 1 """related spectra of 'darunavir (Delta Mass:27.99)', 'darunavir (Delta Mass:27.99)'""" LC-ESI Orbitrap Crude Pieter Dorrestein Nina Zhao M+H 576.237 0.0 1 N/A N/A N/A N/A N/A 3 Positive PRIVATE-USER 576.237 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze N/A N/A N/A N/A N/A N/A N/A N/A N/A mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013650693 CCMSLIB00013648773 540 spectra_filtered.mgf GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.820585 1051000.0 0 0.308707 7 7.62939e-05 247.14 1 temp/spectra_filtered.mgf540 1 """related spectra of 'tilarginine (Delta Mass:58.01)', 'l-homoarginine (Delta Mass:58.01)'""" LC-ESI Orbitrap Crude Pieter Dorrestein Nina Zhao M+H 247.14 0.0 1 N/A N/A N/A N/A N/A 3 Positive PRIVATE-USER 247.14 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze N/A N/A N/A N/A N/A N/A N/A N/A N/A mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013648773 CCMSLIB00006534893 754 spectra_filtered.mgf GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.820263 4027000.0 0 2.83236 2 0.000396729 140.07 1 temp/spectra_filtered.mgf754 1 3-hydroxy-1,2-dimethylpyridin-4(1H)-one ESI Orbitrap Commercial standard BMDMS-NP BMDMS-NP [M+H]+ 140.07 139.063 1 N/A N/A O=C1C=CN(C(=C1O)C)C InChI=1S/C7H9NO2/c1-5-7(10)6(9)3-4-8(5)2/h3-4,10H,1-2H3 N/A 1 Positive BMDMS-NP 140.07 UPDATE-SINGLE-ANNOTATED-GOLD Gold C7H9NO2 TZXKOCQBRNJULO-UHFFFAOYSA-N TZXKOCQBRNJULO Organoheterocyclic compounds Pyridines and derivatives Methylpyridines Nicotinic acid alkaloids Pyridine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006534893 CCMSLIB00013654767 12733 spectra_filtered.mgf GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.820179 816400.0 0 9.19457 5 0.00250244 272.168 1 temp/spectra_filtered.mgf12733 1 """related spectra of 'Massbank:AU267106 Diphenhydramine|2-benzhydryloxy-N,N-dimethylethanamine (Delta Mass:15.995)'""" LC-ESI Orbitrap Crude Pieter Dorrestein Nina Zhao M+H 272.165 0.0 1 N/A N/A N/A N/A N/A 3 Positive PRIVATE-USER 272.165 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze N/A N/A N/A N/A N/A N/A N/A N/A N/A mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013654767 CCMSLIB00005731928 9400 spectra_filtered.mgf GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.819991 37600000.0 0 0.896906 3 0.000198364 221.165 1 temp/spectra_filtered.mgf9400 1 Massbank:EQ314106 Prilocaine|Propanamide, N-(2-methylphenyl)-2-(propylamino)-|N-(2-methylphenyl)-2-(propylamino)propanamide ESI Hybrid FT Isolated Massbank Massbank M+H 221.165 0.0 1 721-50-6 N/A O=C(Nc1ccccc1C)C(NCCC)C 1S/C13H20N2O/c1-4-9-14-11(3)13(16)15-12-8-6-5-7-10(12)2/h5-8,11,14H,4,9H2,1-3H3,(H,15,16) N/A 3 Positive MASSBANK 221.165 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C13H20N2O MVFGUOIZUNYYSO-UHFFFAOYSA-N MVFGUOIZUNYYSO Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005731928 CCMSLIB00013642561 5528 spectra_filtered.mgf GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.819893 1882700.0 0 29.9129 8 0.00765991 256.081 1 temp/spectra_filtered.mgf5528 1 """related spectra of 'sulfisoxazole (Delta Mass:-12.00)', 'sulfafurazole (Delta Mass:-12.00)', 'sulfamoxole (Delta Mass:-12.00)'""" LC-ESI Orbitrap Crude Pieter Dorrestein Nina Zhao M+H 256.074 0.0 1 N/A N/A N/A N/A N/A 3 Positive PRIVATE-USER 256.074 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze N/A N/A N/A N/A N/A N/A N/A N/A N/A mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013642561 CCMSLIB00010107222 17929 spectra_filtered.mgf GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.819023 119900.0 0 35.6718 5 0.00610352 171.096 1 temp/spectra_filtered.mgf17929 1 azelaic acid CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H-H2O 171.102 0.0 1 N/A N/A O=C(O)CCCCCCCC(=O)O """InChI=1S/C9H16O4/c10-8(11)6-4-2-1-3-5-7-9(12)13/h1-7H2,(H,10,11)(H,12,13)""" N/A 3 Positive BERKELEY-LAB 171.102 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H16O4 BDJRBEYXGGNYIS-UHFFFAOYSA-N BDJRBEYXGGNYIS Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Fatty Acids and Conjugates Dicarboxylic acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010107222 CCMSLIB00005435981 20126 spectra_filtered.mgf GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.817949 1239200000.0 0 0.950693 15 0.000793457 834.608 1 temp/spectra_filtered.mgf20126 1 Cholic acid LC-ESI qTof Commercial Uwe Karst Robin Schmid 2M+NH4 834.609 408.288 1 81-25-4 [H][C@@]12C[C@H](O)CC[C@]1(C)[C@@]1([H])C[C@H](O)[C@]3(C)[C@]([H])(CC[C@@]3([H])[C@]1([H])[C@H](O)C2)[C@H](C)CCC(O)=O InChI=1S/C24H40O5/c1-13(4-7-21(28)29)16-5-6-17-22-18(12-20(27)24(16,17)3)23(2)9-8-15(25)10-14(23)11-19(22)26/h13-20,22,25-27H,4-12H2,1-3H3,(H,28,29)/t13-,14+,15-,16-,17+,18+,19-,20+,22+,23+,24-/m1/s1 BHQCQFFYRZLCQQ-OELDTZBJSA-N 3 Positive GNPS-LIBRARY 834.609 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C24H40O5 BHQCQFFYRZLCQQ-OELDTZBJSA-N BHQCQFFYRZLCQQ Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435981 CCMSLIB00010151667 9416 spectra_filtered.mgf GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.81734 1815000.0 0 24.8395 3 0.00616455 248.182 1 temp/spectra_filtered.mgf9416 1 y-27632 ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 248.176 247.168 1 N/A N/A C[C@@H](N)C1CCC(C(=O)Nc2ccncc2)CC1 """InChI=1S/C14H21N3O/c1-10(15)11-2-4-12(5-3-11)14(18)17-13-6-8-16-9-7-13/h6-12H,2-5,15H2,1H3,(H,16,17,18)/t10-,11?,12?/m1/s1""" IYOZTVGMEWJPKR-VOMCLLRMSA-N 3 Positive MCE-DRUG 248.176 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C14H21N3O IYOZTVGMEWJPKR-VOMCLLRMSA-N IYOZTVGMEWJPKR Organic nitrogen compounds Organonitrogen compounds N-arylamides Nicotinic acid alkaloids Pyridine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010151667 CCMSLIB00000006303 21600 spectra_filtered.mgf GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.816329 3799500.0 0 0.0 7 0.0 410.156 1 temp/spectra_filtered.mgf21600 1 Ezetimibe LC-ESI qTof Isolated Sirenas Ed Esquenazi M+H 410.156 409.149 1 N/A N/A C1=CC(=CC=C1[C@@H]2[C@H](C(=O)N2C3=CC=C(C=C3)F)CC[C@@H](C4=CC=C(C=C4)F)O)O InChI=1S/C24H21F2NO3/c25-17-5-1-15(2-6-17)22(29)14-13-21-23(16-3-11-20(28)12-4-16)27(24(21)30)19-9-7-18(26)8-10-19/h1-12,21-23,28-29H,13-14H2/t21-,22+,23-/m1/s1 N/A 3 Positive GNPS-SELLECKCHEM-FDA-PART1 410.156 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C24H21F2NO3 OLNTVTPDXPETLC-XPWALMASSA-N OLNTVTPDXPETLC Organoheterocyclic compounds Lactams Beta lactams Alkaloids|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000006303 CCMSLIB00013650881 17872 spectra_filtered.mgf GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.816066 43740000.0 0 0.986242 12 0.000457764 464.149 1 temp/spectra_filtered.mgf17872 1 related spectra of 'aripiprazole (Delta Mass:15.99)' LC-ESI Orbitrap Crude Pieter Dorrestein Nina Zhao M+H 464.15 0.0 1 N/A N/A N/A N/A N/A 3 Positive PRIVATE-USER 464.15 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze N/A N/A N/A N/A N/A N/A N/A N/A N/A mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013650881 CCMSLIB00010137455 22716 spectra_filtered.mgf GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.81518 2459100.0 0 0.776174 12 0.000610352 786.359 1 temp/spectra_filtered.mgf22716 1 Rifaximin ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 786.36 785.352 1 N/A N/A CO[C@H]1/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(O)c(NC(=O)/C(C)=C\C=C\[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C)c1c(nc5cc(C)ccn51)c4c3C2=O """InChI=1S/C43H51N3O11/c1-19-14-16-46-28(18-19)44-32-29-30-37(50)25(7)40-31(29)41(52)43(9,57-40)55-17-15-27(54-10)22(4)39(56-26(8)47)24(6)36(49)23(5)35(48)20(2)12-11-13-21(3)42(53)45-33(34(32)46)38(30)51/h11-18,20,22-24,27,35-36,39,48-51H,1-10H3,(H,45,53)/b12-11+,17-15+,21-13-/t20-,22+,23+,24+,27-,35-,36+,39+,43-/m0/s1""" NZCRJKRKKOLAOJ-XRCRFVBUSA-N 3 Positive MCE-DRUG 786.36 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C43H51N3O11 NZCRJKRKKOLAOJ-XRCRFVBUSA-N NZCRJKRKKOLAOJ N/A N/A N/A Macrolides Ansa macrolides Polyketides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010137455 CCMSLIB00003137264 7457 spectra_filtered.mgf GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.815055 30972000.0 0 1.95748 9 295.206 296.213 2 temp/spectra_filtered.mgf7457 1 Spectral Match to Azithromycin from NIST14 ESI IT/ion trap Isolated Data from Pieter C. Dorrestein Data deposited by negarg 296.2 296.214 0.0 1 83905015 N/A N/A N/A N/A 3 Positive GNPS-NIST14-MATCHES 296.214 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze N/A N/A N/A N/A N/A N/A N/A N/A N/A mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137264 CCMSLIB00005777285 30310 spectra_filtered.mgf GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.814931 6149400.0 0 1.41817 3 0.000610352 430.381 1 temp/spectra_filtered.mgf30310 1 Massbank:MSJ00168 alpha-Tocopherol|Vitamin E ESI qTof Isolated Massbank Massbank M+H 430.38 0.0 1 N/A N/A CC1=C(C2=C(CC[C@@](O2)(C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C)C(=C1O)C)C 1S/C29H50O2/c1-20(2)12-9-13-21(3)14-10-15-22(4)16-11-18-29(8)19-17-26-25(7)27(30)23(5)24(6)28(26)31-29/h20-22,30H,9-19H2,1-8H3/t21-,22-,29-/m1/s1 N/A 3 Positive MASSBANK 430.38 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C29H50O2 GVJHHUAWPYXKBD-IEOSBIPESA-N GVJHHUAWPYXKBD Lipids and lipid-like molecules Prenol lipids Quinone and hydroquinone lipids Meroterpenoids Prenyl quinone meroterpenoids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005777285 CCMSLIB00000566861 6859 spectra_filtered.mgf GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.813163 8980000.0 0 1.23875 7 0.000198364 160.133 1 temp/spectra_filtered.mgf6859 1 MoNA:681420 Lyrica (TN) LC-ESI qTof Isolated MoNA MoNA M+H 160.133 159.126 1 N/A N/A CC(C)C[C@@H](CC(=O)O)CN InChI=1S/C8H17NO2/c1-6(2)3-7(5-9)4-8(10)11/h6-7H,3-5,9H2,1-2H3,(H,10,11)/t7-/m0/s1 N/A 3 Positive MONA 160.133 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C8H17NO2 AYXYPKUFHZROOJ-ZETCQYMHSA-N AYXYPKUFHZROOJ Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty Acids and Conjugates|Small peptides Branched fatty acids|Dipeptides Amino acids and Peptides|Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000566861 CCMSLIB00005753625 8393 spectra_filtered.mgf GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.812707 294700.0 0 12.973 4 0.0032959 254.062 1 temp/spectra_filtered.mgf8393 1 Massbank: Sulfamethoxazole|4-Amino-N-(5-methyl-1,2-oxazol-3-yl)benzene-1-sulfonamide ESI Hybrid FT Isolated Massbank Massbank M+H 254.059 0.0 1 723-46-6 N/A CC1=CC(NS(=O)(=O)C2=CC=C(N)C=C2)=NO1 1S/C10H11N3O3S/c1-7-6-10(12-16-7)13-17(14,15)9-4-2-8(11)3-5-9/h2-6H,11H2,1H3,(H,12,13) N/A 3 Positive MASSBANK 254.059 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H11N3O3S JLKIGFTWXXRPMT-UHFFFAOYSA-N JLKIGFTWXXRPMT Benzenoids Benzene and substituted derivatives Benzenesulfonamides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005753625 CCMSLIB00003137939 19661 spectra_filtered.mgf GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.812587 1396000.0 0 11.0351 14 0.0045166 409.29 1 temp/spectra_filtered.mgf19661 1 Spectral Match to Cholic acid from NIST14 ESI QqQ Isolated Data from Kevin Bush Data deposited by fevargas M+H 409.295 0.0 1 81254 N/A N/A N/A N/A 3 Positive GNPS-NIST14-MATCHES 409.295 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze N/A N/A N/A N/A N/A N/A N/A N/A N/A mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137939 CCMSLIB00005777285 35779 spectra_filtered.mgf GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.811772 1616500.0 0 5.38904 5 0.00231934 430.378 1 temp/spectra_filtered.mgf35779 1 Massbank:MSJ00168 alpha-Tocopherol|Vitamin E ESI qTof Isolated Massbank Massbank M+H 430.38 0.0 1 N/A N/A CC1=C(C2=C(CC[C@@](O2)(C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C)C(=C1O)C)C 1S/C29H50O2/c1-20(2)12-9-13-21(3)14-10-15-22(4)16-11-18-29(8)19-17-26-25(7)27(30)23(5)24(6)28(26)31-29/h20-22,30H,9-19H2,1-8H3/t21-,22-,29-/m1/s1 N/A 3 Positive MASSBANK 430.38 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C29H50O2 GVJHHUAWPYXKBD-IEOSBIPESA-N GVJHHUAWPYXKBD Lipids and lipid-like molecules Prenol lipids Quinone and hydroquinone lipids Meroterpenoids Prenyl quinone meroterpenoids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005777285 CCMSLIB00000078928 13311 spectra_filtered.mgf GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.808985 264600.0 0 29.2128 5 0.00900269 308.185 1 temp/spectra_filtered.mgf13311 1 ZOLPIDEM TARTRATE LC-ESI qTof Commercial Dorrestein Garg_Neha [M+H] 308.176 307.168 1 N/A N/A CN(C)C(=O)Cc1c(nc2ccc(C)cn12)c3ccc(C)cc3 InChI=1S/C19H21N3O/c1-13-5-8-15(9-6-13)19-16(11-18(23)21(3)4)22-12-14(2)7-10-17(22)20-19/h5-10,12H,11H2,1-4H3 N/A 1 Positive GNPS-NIH-CLINICALCOLLECTION1 308.176 UPDATE-SINGLE-ANNOTATED-GOLD Gold C19H21N3O ZAFYATHCZYHLPB-UHFFFAOYSA-N ZAFYATHCZYHLPB Organoheterocyclic compounds Azoles Imidazoles Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000078928 CCMSLIB00013654776 8692 spectra_filtered.mgf GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.807272 290200.0 0 25.1001 12 0.00878906 350.17 1 temp/spectra_filtered.mgf8692 1 related spectra of 'Massbank:AU274106 Hydroxychloroquine|2-[4-[(7-chloroquinolin-4-yl)amino]pentyl-ethylamino]ethanol (Delta Mass:13.98)' LC-ESI Orbitrap Crude Pieter Dorrestein Nina Zhao M+H 350.161 0.0 1 N/A N/A N/A N/A N/A 3 Positive PRIVATE-USER 350.161 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze N/A N/A N/A N/A N/A N/A N/A N/A N/A mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013654776 CCMSLIB00013646336 20001 spectra_filtered.mgf GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.806424 79110000.0 0 1.81507 6 0.000793457 437.149 1 temp/spectra_filtered.mgf20001 1 related spectra of 'losartan (Delta Mass:13.98)' LC-ESI Orbitrap Crude Pieter Dorrestein Nina Zhao M+H 437.15 0.0 1 N/A N/A N/A N/A N/A 3 Positive PRIVATE-USER 437.15 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze N/A N/A N/A N/A N/A N/A N/A N/A N/A mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013646336 CCMSLIB00013655323 14425 spectra_filtered.mgf GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.80481 5661000.0 0 5.93876 9 0.00268555 452.204 1 temp/spectra_filtered.mgf14425 1 related spectra of 'cyclobenzaprine (Delta Mass:176.032)' LC-ESI Orbitrap Crude Pieter Dorrestein Nina Zhao M+H 452.207 0.0 1 N/A N/A N/A N/A N/A 3 Positive PRIVATE-USER 452.207 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze N/A N/A N/A N/A N/A N/A N/A N/A N/A mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013655323 CCMSLIB00006116522 13703 spectra_filtered.mgf GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.80461 2201000.0 0 6.74045 7 0.00180054 267.122 1 temp/spectra_filtered.mgf13703 1 nevirapine - 30.0 eV ESI Orbitrap Isolated PI Data Collector M+H 267.124 0.0 1 N/A Cc1ccnc2c1NC(=O)c3cccnc3N2C4CC4 InChI=1S/C15H14N4O/c1-9-6-8-17-14-12(9)18-15(20)11-3-2-7-16-13(11)19(14)10-4-5-10/h2-3,6-8,10H,4-5H2,1H3,(H,18,20) N/A 1 Positive BIRMINGHAM-UHPLC-MS-POS 267.124 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H14N4O NQDJXKOVJZTUJA-UHFFFAOYSA-N NQDJXKOVJZTUJA Organic nitrogen compounds Organonitrogen compounds Amines Nicotinic acid alkaloids Pyridine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006116522 CCMSLIB00013643749 21907 spectra_filtered.mgf GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.804064 8167000.0 0 3.12872 15 0.00170898 546.227 1 temp/spectra_filtered.mgf21907 1 related spectra of 'darunavir (Delta Mass:-2.02)' LC-ESI Orbitrap Crude Pieter Dorrestein Nina Zhao M+H 546.225 0.0 1 N/A N/A N/A N/A N/A 3 Positive PRIVATE-USER 546.225 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze N/A N/A N/A N/A N/A N/A N/A N/A N/A mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013643749 CCMSLIB00013646483 15519 spectra_filtered.mgf GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.803799 5446200.0 0 19.3387 6 0.00888062 459.223 1 temp/spectra_filtered.mgf15519 1 """related spectra of 'irbesartan (Delta Mass:29.97)', 'olmesartan (Delta Mass:30.01)'""" LC-ESI Orbitrap Crude Pieter Dorrestein Nina Zhao M+H 459.214 0.0 1 N/A N/A N/A N/A N/A 3 Positive PRIVATE-USER 459.214 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze N/A N/A N/A N/A N/A N/A N/A N/A N/A mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013646483 CCMSLIB00013649588 28075 spectra_filtered.mgf GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.802951 201500.0 0 1.57896 5 0.000488281 309.242 1 temp/spectra_filtered.mgf28075 1 related spectra of 'alprostadil (Delta Mass:-27.99)' LC-ESI Orbitrap Crude Pieter Dorrestein Nina Zhao M+H 309.243 0.0 1 N/A N/A N/A N/A N/A 3 Positive PRIVATE-USER 309.243 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze N/A N/A N/A N/A N/A N/A N/A N/A N/A mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013649588 CCMSLIB00013642910 29457 spectra_filtered.mgf GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.801924 224900.0 0 0.542385 9 0.000137329 253.195 1 temp/spectra_filtered.mgf29457 1 related spectra of 'enzacamene (Delta Mass:-1.98)' LC-ESI Orbitrap Crude Pieter Dorrestein Nina Zhao M+H 253.195 0.0 1 N/A N/A N/A N/A N/A 3 Positive PRIVATE-USER 253.195 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze N/A N/A N/A N/A N/A N/A N/A N/A N/A mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013642910 CCMSLIB00013648837 4285 spectra_filtered.mgf GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.801647 222000.0 0 3.16622 4 0.000915527 289.154 1 temp/spectra_filtered.mgf4285 1 related spectra of 'ritodrine (Delta Mass:1.00)' LC-ESI Orbitrap Crude Pieter Dorrestein Nina Zhao M+H 289.155 0.0 1 N/A N/A N/A N/A N/A 3 Positive PRIVATE-USER 289.155 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze N/A N/A N/A N/A N/A N/A N/A N/A N/A mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013648837 CCMSLIB00003136528 23046 spectra_filtered.mgf GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.801184 231100.0 0 4.42077 11 0.00119019 269.227 1 temp/spectra_filtered.mgf23046 1 Spectral Match to Retinol from NIST14 ESI Q-TOF Isolated Data from Gabriel Haddad Data deposited by mjmeehan M+H-H2O 269.226 0.0 1 68268 N/A N/A N/A N/A 3 Positive GNPS-NIST14-MATCHES 269.226 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze N/A N/A N/A N/A N/A N/A N/A N/A N/A mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003136528 CCMSLIB00005465559 37737 spectra_filtered.mgf GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.800231 311300.0 0 1.5118 14 0.000701904 464.282 1 temp/spectra_filtered.mgf37737 1 """2-((4R)-4-((3R,5R,9S,10S,12S,13R,14S,17R)-3,12-dihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanamido)ethane-1-sulfonic acid""" ESI qTof crude Dorrestein Emily Gentry M-2H2O+H 464.283 499.297 1 [H][C@@]12CC[C@]3([H])C[C@H](O)CC[C@]3(C)[C@H]1C[C@H](O)[C@@]4(C)[C@H]2CC[C@@H]4[C@@H](CCC(NCCS(=O)(O)=O)=O)C """InChI=1S/C26H45NO6S/c1-16(4-9-24(30)27-12-13-34(31,32)33)20-7-8-21-19-6-5-17-14-18(28)10-11-25(17,2)22(19)15-23(29)26(20,21)3/h16-23,28-29H,4-15H2,1-3H3,(H,27,30)(H,31,32,33)/t16-,17-,18-,19+,20-,21+,22+,23+,25+,26-/m1/s1""" N/A 1 Positive BILELIB19 464.283 UPDATE-SINGLE-ANNOTATED-GOLD Gold C26H45NO6S AWDRATDZQPNJFN-VAYUFCLWSA-N AWDRATDZQPNJFN Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005465559 CCMSLIB00013642144 1129 spectra_filtered.mgf GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.798838 31585000.0 0 6.23034 3 0.00177002 284.099 1 temp/spectra_filtered.mgf1129 1 related spectra of 'penciclovir (Delta Mass:29.97)' LC-ESI Orbitrap Crude Pieter Dorrestein Nina Zhao M+H 284.097 0.0 1 N/A N/A N/A N/A N/A 3 Positive PRIVATE-USER 284.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze N/A N/A N/A N/A N/A N/A N/A N/A N/A mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013642144 CCMSLIB00010146866 105 spectra_filtered.mgf GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.798041 12660000.0 0 11.7965 4 0.00172424 146.167 1 temp/spectra_filtered.mgf105 1 spermidine ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 146.165 145.158 1 N/A N/A NCCCCNCCCN """InChI=1S/C7H19N3/c8-4-1-2-6-10-7-3-5-9/h10H,1-9H2""" ATHGHQPFGPMSJY-UHFFFAOYSA-N 3 Positive MCE-DRUG 146.165 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C7H19N3 ATHGHQPFGPMSJY-UHFFFAOYSA-N ATHGHQPFGPMSJY Organic nitrogen compounds Organonitrogen compounds Amines Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010146866 CCMSLIB00005463897 22269 spectra_filtered.mgf GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.797235 4587000.0 0 0.25625 15 9.15527e-05 357.279 1 temp/spectra_filtered.mgf22269 1 DEOXYCHOLATE ESI Orbitrap Commercial Dorrestein Kelly Weldon M-2H2O+H 357.279 392.293 1 302-95-4 222528.0 [H][C@@]12CC[C@H]([C@H](C)CCC(O)=O)[C@@]1(C)[C@@H](O)C[C@@]1([H])[C@@]2([H])CC[C@]2([H])C[C@H](O)CC[C@]12C InChI=1S/C24H40O4/c1-14(4-9-22(27)28)18-7-8-19-17-6-5-15-12-16(25)10-11-23(15,2)20(17)13-21(26)24(18,19)3/h14-21,25-26H,4-13H2,1-3H3,(H,27,28)/t14-,15-,16-,17+,18-,19+,20+,21+,23+,24-/m1/s1 N/A 1 Positive GNPS-MSMLS 357.279 UPDATE-SINGLE-ANNOTATED-GOLD Gold C24H40O4 KXGVEGMKQFWNSR-LLQZFEROSA-N KXGVEGMKQFWNSR Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005463897 CCMSLIB00013652936 13958 spectra_filtered.mgf GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.796529 7686700.0 0 1.03528 11 0.000457764 442.163 1 temp/spectra_filtered.mgf13958 1 related spectra of 'losartan (Delta Mass:18.99)' LC-ESI Orbitrap Crude Pieter Dorrestein Nina Zhao M+H 442.164 0.0 1 N/A N/A N/A N/A N/A 3 Positive PRIVATE-USER 442.164 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze N/A N/A N/A N/A N/A N/A N/A N/A N/A mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013652936 CCMSLIB00005435981 16769 spectra_filtered.mgf GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.795841 8914000.0 0 0.0 15 0.0 834.609 1 temp/spectra_filtered.mgf16769 1 Cholic acid LC-ESI qTof Commercial Uwe Karst Robin Schmid 2M+NH4 834.609 408.288 1 81-25-4 [H][C@@]12C[C@H](O)CC[C@]1(C)[C@@]1([H])C[C@H](O)[C@]3(C)[C@]([H])(CC[C@@]3([H])[C@]1([H])[C@H](O)C2)[C@H](C)CCC(O)=O InChI=1S/C24H40O5/c1-13(4-7-21(28)29)16-5-6-17-22-18(12-20(27)24(16,17)3)23(2)9-8-15(25)10-14(23)11-19(22)26/h13-20,22,25-27H,4-12H2,1-3H3,(H,28,29)/t13-,14+,15-,16-,17+,18+,19-,20+,22+,23+,24-/m1/s1 BHQCQFFYRZLCQQ-OELDTZBJSA-N 3 Positive GNPS-LIBRARY 834.609 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C24H40O5 BHQCQFFYRZLCQQ-OELDTZBJSA-N BHQCQFFYRZLCQQ Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435981 CCMSLIB00005755138 7219 spectra_filtered.mgf GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.795561 186600000.0 0 0.0 6 0.0 172.133 1 temp/spectra_filtered.mgf7219 1 Massbank:TUE00342 Gabapentin ESI qTof Isolated Massbank Massbank M+H 172.133 0.0 1 N/A N/A C1CCC(CC1)(CC(=O)O)CN 1S/C9H17NO2/c10-7-9(6-8(11)12)4-2-1-3-5-9/h1-7,10H2,(H,11,12) N/A 3 Positive MASSBANK 172.133 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H17NO2 UGJMXCAKCUNAIE-UHFFFAOYSA-N UGJMXCAKCUNAIE Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005755138 CCMSLIB00010147048 26377 spectra_filtered.mgf GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.795509 577100.0 0 0.321993 4 9.15527e-05 284.331 1 temp/spectra_filtered.mgf26377 1 cetrimonium ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 284.331 284.331 1 N/A N/A CCCCCCCCCCCCCCCC[N+](C)(C)C """InChI=1S/C19H42N/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(2,3)4/h5-19H2,1-4H3/q+1""" RLGQACBPNDBWTB-UHFFFAOYSA-N 3 Positive MCE-DRUG 284.331 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze N/A RLGQACBPNDBWTB-UHFFFAOYSA-N RLGQACBPNDBWTB Organic nitrogen compounds Organonitrogen compounds Quaternary ammonium salts N/A N/A N/A mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010147048 CCMSLIB00005766129 13249 spectra_filtered.mgf GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.794869 3479800.0 0 0.0 2 0.0 146.06 1 temp/spectra_filtered.mgf13249 1 Massbank:LU099404 8-Hydroxyquinoline|quinolin-8-ol ESI Hybrid FT Isolated Massbank Massbank M+H 146.06 0.0 1 134-30-5 N/A OC1=CC=CC2=CC=CN=C12 1S/C9H7NO/c11-8-5-1-3-7-4-2-6-10-9(7)8/h1-6,11H N/A 3 Positive MASSBANK 146.06 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H7NO MCJGNVYPOGVAJF-UHFFFAOYSA-N MCJGNVYPOGVAJF Organoheterocyclic compounds Quinolines and derivatives 8-hydroxyquinolines Tryptophan alkaloids|Anthranilic acid alkaloids Quinoline alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005766129 CCMSLIB00000005837 24770 spectra_filtered.mgf GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.793358 19822000.0 0 5.98878 2 0.00549316 917.237 1 temp/spectra_filtered.mgf24770 1 Elvitegravir LC-ESI qTof Isolated Sirenas Ed Esquenazi M+H 917.243 447.125 1 N/A N/A CC(C)[C@@H](CO)N1C=C(C(=O)C2=C1C=C(C(=C2)CC3=C(C(=CC=C3)Cl)F)OC)C(=O)O InChI=1S/C23H23ClFNO5/c1-12(2)19(11-27)26-10-16(23(29)30)22(28)15-8-14(20(31-3)9-18(15)26)7-13-5-4-6-17(24)21(13)25/h4-6,8-10,12,19,27H,7,11H2,1-3H3,(H,29,30)/t19-/m1/s1 N/A 3 Positive GNPS-SELLECKCHEM-FDA-PART1 917.243 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C23H23ClFNO5 JUZYLCPPVHEVSV-LJQANCHMSA-N JUZYLCPPVHEVSV Organoheterocyclic compounds Quinolines and derivatives Quinoline carboxylic acids Anthranilic acid alkaloids Acridone alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000005837 CCMSLIB00010145197 30337 spectra_filtered.mgf GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.79089 7916800.0 0 1.74595 7 0.000915527 524.37 1 temp/spectra_filtered.mgf30337 1 Platelet activating factor ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 524.371 523.364 1 N/A N/A CCCCCCCCCCCCCCCCOC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(C)=O """InChI=1S/C26H54NO7P/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-21-31-23-26(34-25(2)28)24-33-35(29,30)32-22-20-27(3,4)5/h26H,6-24H2,1-5H3/t26-/m1/s1""" HVAUUPRFYPCOCA-AREMUKBSSA-N 3 Positive MCE-DRUG 524.371 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze N/A HVAUUPRFYPCOCA-AREMUKBSSA-N HVAUUPRFYPCOCA Lipids and lipid-like molecules Glycerophospholipids Glycerophosphocholines N/A N/A N/A mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010145197 CCMSLIB00010150005 24774 spectra_filtered.mgf GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.790307 194280000.0 0 0.817194 6 0.000366211 448.132 1 temp/spectra_filtered.mgf24774 1 Elvitegravir ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 448.132 447.125 1 N/A N/A COc1cc2c(cc1Cc1c(F)c(Cl)ccc1)c(=O)c(C(=O)O)cn2[C@H](CO)C(C)C """InChI=1S/C23H23ClFNO5/c1-12(2)19(11-27)26-10-16(23(29)30)22(28)15-8-14(20(31-3)9-18(15)26)7-13-5-4-6-17(24)21(13)25/h4-6,8-10,12,19,27H,7,11H2,1-3H3,(H,29,30)/t19-/m1/s1""" JUZYLCPPVHEVSV-LJQANCHMSA-N 3 Positive MCE-DRUG 448.132 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C23H23ClFNO5 JUZYLCPPVHEVSV-LJQANCHMSA-N JUZYLCPPVHEVSV Organoheterocyclic compounds Quinolines and derivatives Quinoline carboxylic acids Anthranilic acid alkaloids Acridone alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010150005 CCMSLIB00013653935 13402 spectra_filtered.mgf GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.788921 3318600.0 0 14.6132 9 0.00946045 647.401 1 temp/spectra_filtered.mgf13402 1 related spectra of 'atazanavir (Delta Mass:-58.01)' LC-ESI Orbitrap Crude Pieter Dorrestein Nina Zhao M+H 647.392 0.0 1 N/A N/A N/A N/A N/A 3 Positive PRIVATE-USER 647.392 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze N/A N/A N/A N/A N/A N/A N/A N/A N/A mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013653935 CCMSLIB00010136617 1076 spectra_filtered.mgf GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.788701 858700.0 0 1.12626 3 0.000228882 203.223 1 temp/spectra_filtered.mgf1076 1 spermine ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 203.223 202.216 1 N/A N/A NCCCNCCCCNCCCN """InChI=1S/C10H26N4/c11-5-3-9-13-7-1-2-8-14-10-4-6-12/h13-14H,1-12H2""" PFNFFQXMRSDOHW-UHFFFAOYSA-N 3 Positive MCE-DRUG 203.223 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H26N4 PFNFFQXMRSDOHW-UHFFFAOYSA-N PFNFFQXMRSDOHW Organic nitrogen compounds Organonitrogen compounds Amines Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010136617 CCMSLIB00010114338 28374 spectra_filtered.mgf GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.78851 703900.0 0 1.84081 9 0.000488281 265.253 1 temp/spectra_filtered.mgf28374 1 oleic acid CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H-H2O 265.253 0.0 1 N/A N/A CCCCCCCCC=CCCCCCCCC(=O)O """InChI=1S/C18H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h9-10H,2-8,11-17H2,1H3,(H,19,20)/b10-9-""" N/A 3 Positive BERKELEY-LAB 265.253 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C18H34O2 ZQPPMHVWECSIRJ-UHFFFAOYSA-N ZQPPMHVWECSIRJ Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Fatty Acids and Conjugates Unsaturated fatty acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010114338 CCMSLIB00000078380 13165 spectra_filtered.mgf GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.788052 95750000.0 0 0.710615 11 256.664 257.672 2 temp/spectra_filtered.mgf13165 1 Maraviroc LC-ESI qTof Commercial Dorrestein Garg_Neha [M+2H] 257.672 513.328 1 """376348-65-1, 674782-29-7""" N/A C1=CC=CC(=C1)[C@H](CCN2C3CCC2CC(C3)N4C(=NN=C4C(C)C)C)NC(C5CCC(CC5)(F)F)=O InChI=1S/C29H41F2N5O/c1-19(2)27-34-33-20(3)36(27)25-17-23-9-10-24(18-25)35(23)16-13-26(21-7-5-4-6-8-21)32-28(37)22-11-14-29(30,31)15-12-22/h4-8,19,22-26H,9-18H2,1-3H3,(H,32,37)/t23?,24?,25?,26-/m0/s1 N/A 1 Positive GNPS-SELLECKCHEM-FDA-PART2 257.672 UPDATE-SINGLE-ANNOTATED-GOLD Gold C29H41F2N5O GSNHKUDZZFZSJB-ILVMPNSOSA-N GSNHKUDZZFZSJB N/A N/A N/A Ornithine alkaloids Tropane alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000078380 CCMSLIB00013647550 23981 spectra_filtered.mgf GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.786832 6660000.0 0 0.367316 4 0.00012207 332.331 1 temp/spectra_filtered.mgf23981 1 related spectra of 'benzododecinium (Delta Mass:28.03)' LC-ESI Orbitrap Crude Pieter Dorrestein Nina Zhao M+H 332.331 0.0 1 N/A N/A N/A N/A N/A 3 Positive PRIVATE-USER 332.331 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze N/A N/A N/A N/A N/A N/A N/A N/A N/A mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013647550 CCMSLIB00013644139 19941 spectra_filtered.mgf GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.784511 181500.0 0 3.61932 6 0.0012207 337.275 1 temp/spectra_filtered.mgf19941 1 related spectra of 'enoxolone (Delta Mass:-116.06)' LC-ESI Orbitrap Crude Pieter Dorrestein Nina Zhao M+H 337.274 0.0 1 N/A N/A N/A N/A N/A 3 Positive PRIVATE-USER 337.274 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze N/A N/A N/A N/A N/A N/A N/A N/A N/A mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013644139 CCMSLIB00000078290 22691 spectra_filtered.mgf GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.784497 704500.0 0 1.81216 25 0.00146484 808.341 1 temp/spectra_filtered.mgf22691 1 Rifaximin (Xifaxan) LC-ESI qTof Commercial Dorrestein Garg_Neha [M+Na] 808.342 785.352 1 80621-81-4 N/A [C@@H]1([C@H]([C@@H]([C@@H]([C@H](/C=C/O[C@@]2(OC3C(=C(C4C(=C(NC(/C(=C\C=C\[C@H]([C@@H]([C@@H]1C)O)C)C)=O)C5=C(C=4C=3C2=O)N=C6N5C=CC(=C6)C)O)O)C)C)OC)C)OC(C)=O)C)O InChI=1S/C43H51N3O11/c1-19-14-16-46-28(18-19)44-32-29-30-37(50)25(7)40-31(29)41(52)43(9,57-40)55-17-15-27(54-10)22(4)39(56-26(8)47)24(6)36(49)23(5)35(48)20(2)12-11-13-21(3)42(53)45-33(34(32)46)38(30)51/h11-18,20,22-24,27,35-36,39,48-51H,1-10H3,(H,45,53)/b12-11+,17-15+,21-13-/t20-,22-,23+,24-,27+,35+,36-,39-,43-/m1/s1 N/A 1 Positive GNPS-SELLECKCHEM-FDA-PART2 808.342 UPDATE-SINGLE-ANNOTATED-GOLD Gold C43H51N3O11 NZCRJKRKKOLAOJ-WSTNJLQSSA-N NZCRJKRKKOLAOJ N/A N/A N/A Macrolides Ansa macrolides Polyketides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000078290 CCMSLIB00005766129 7176 spectra_filtered.mgf GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.784011 900000.0 0 0.0 2 0.0 146.06 1 temp/spectra_filtered.mgf7176 1 Massbank:LU099404 8-Hydroxyquinoline|quinolin-8-ol ESI Hybrid FT Isolated Massbank Massbank M+H 146.06 0.0 1 134-30-5 N/A OC1=CC=CC2=CC=CN=C12 1S/C9H7NO/c11-8-5-1-3-7-4-2-6-10-9(7)8/h1-6,11H N/A 3 Positive MASSBANK 146.06 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H7NO MCJGNVYPOGVAJF-UHFFFAOYSA-N MCJGNVYPOGVAJF Organoheterocyclic compounds Quinolines and derivatives 8-hydroxyquinolines Tryptophan alkaloids|Anthranilic acid alkaloids Quinoline alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005766129 CCMSLIB00010138896 18661 spectra_filtered.mgf GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.783924 161100.0 0 0.0 13 0.0 450.321 1 temp/spectra_filtered.mgf18661 1 GLYCOCHENODEOXYCHOLIC ACID ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 450.321 449.314 1 N/A N/A C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C """InChI=1S/C26H43NO5/c1-15(4-7-22(30)27-14-23(31)32)18-5-6-19-24-20(9-11-26(18,19)3)25(2)10-8-17(28)12-16(25)13-21(24)29/h15-21,24,28-29H,4-14H2,1-3H3,(H,27,30)(H,31,32)/t15-,16+,17-,18-,19+,20+,21-,24+,25+,26-/m1/s1""" GHCZAUBVMUEKKP-GYPHWSFCSA-N 3 Positive MCE-DRUG 450.321 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C26H43NO5 GHCZAUBVMUEKKP-GYPHWSFCSA-N GHCZAUBVMUEKKP Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010138896 CCMSLIB00010114588 1503 spectra_filtered.mgf GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.783454 71200.0 0 0.0 2 0.0 107.049 1 temp/spectra_filtered.mgf1503 1 guaiacol CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H-H2O 107.049 0.0 1 N/A N/A COc1ccccc1O """InChI=1S/C7H8O2/c1-9-7-5-3-2-4-6(7)8/h2-5,8H,1H3""" N/A 3 Positive BERKELEY-LAB 107.049 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C7H8O2 LHGVFZTZFXWLCP-UHFFFAOYSA-N LHGVFZTZFXWLCP Benzenoids Phenols Methoxyphenols Phenylpropanoids (C6-C3) Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010114588 CCMSLIB00013643915 17842 spectra_filtered.mgf GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.781601 928300.0 0 21.9347 7 0.00656128 299.134 1 temp/spectra_filtered.mgf17842 1 related spectra of 'ethinylestradiol (Delta Mass:1.94)' LC-ESI Orbitrap Crude Pieter Dorrestein Nina Zhao M+H 299.127 0.0 1 N/A N/A N/A N/A N/A 3 Positive PRIVATE-USER 299.127 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze N/A N/A N/A N/A N/A N/A N/A N/A N/A mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013643915 CCMSLIB00000078132 12295 spectra_filtered.mgf GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.780988 971700.0 0 0.829048 5 0.000305176 368.104 1 temp/spectra_filtered.mgf12295 1 Omeprazole (Prilosec) LC-ESI qTof Commercial Dorrestein Garg_Neha [M+Na] 368.104 345.115 1 73590-58-6 N/A C1=C(C=C2C(=C1)NC(=N2)S(=O)CC3=C(C(=C(C=N3)C)OC)C)OC InChI=1S/C17H19N3O3S/c1-10-8-18-15(11(2)16(10)23-4)9-24(21)17-19-13-6-5-12(22-3)7-14(13)20-17/h5-8H,9H2,1-4H3,(H,19,20) N/A 1 Positive GNPS-SELLECKCHEM-FDA-PART2 368.104 UPDATE-SINGLE-ANNOTATED-GOLD Gold C17H19N3O3S SUBDBMMJDZJVOS-UHFFFAOYSA-N SUBDBMMJDZJVOS Organoheterocyclic compounds Benzimidazoles Sulfinylbenzimidazoles Tryptophan alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000078132 CCMSLIB00005772666 18006 spectra_filtered.mgf GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.779854 203000.0 0 10.9838 2 0.00259399 236.162 1 temp/spectra_filtered.mgf18006 1 Massbank:AU201504 N-Bisdesmethyl Tramadol|BRN 2851491|2-(aminomethyl)-1-(3-methoxyphenyl)cyclohexan-1-ol ESI qTof Isolated Massbank Massbank M+H 236.165 0.0 1 931115-27-4 N/A COC1=CC=CC(=C1)C1(O)CCCCC1CN 1S/C14H21NO2/c1-17-13-7-4-6-11(9-13)14(16)8-3-2-5-12(14)10-15/h4,6-7,9,12,16H,2-3,5,8,10,15H2,1H3 N/A 3 Positive MASSBANK 236.165 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C14H21NO2 QNPPIKMBCJUUTG-UHFFFAOYSA-N QNPPIKMBCJUUTG Benzenoids Phenol ethers Anisoles Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005772666 CCMSLIB00003136178 1295 spectra_filtered.mgf GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.779077 1129000.0 0 3.3892 7 0.000610352 180.086 1 temp/spectra_filtered.mgf1295 1 Spectral Match to D-Glucosamine from NIST14 ESI qTof Isolated Data from Chris Turck Data deposited by fevargas M+H 180.087 179.079 1 3416248 N/A C([C@@H]1[C@H]([C@@H]([C@H](C(O1)O)N)O)O)O InChI=1S/C6H13NO5/c7-3-5(10)4(9)2(1-8)12-6(3)11/h2-6,8-11H,1,7H2/t2-,3-,4-,5-,6?/m1/s1 N/A 3 Positive GNPS-NIST14-MATCHES 180.087 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C6H13NO5 MSWZFWKMSRAUBD-IVMDWMLBSA-N MSWZFWKMSRAUBD Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates Aminosugars and aminoglycosides Aminosugars Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003136178 CCMSLIB00005883860 5606 spectra_filtered.mgf GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.778459 322000.0 0 0.702444 3 0.000106812 152.057 1 temp/spectra_filtered.mgf5606 1 GUANINE - 60.0 eV ESI Orbitrap Isolated Madeleine Ernst Anna Abrahamsson M+H 152.057 0.0 1 73-40-5 N/A NC1=NC(=O)C2=C(N1)N=CN2 InChI=1S/C5H5N5O/c6-5-9-3-2(4(11)10-5)7-1-8-3/h1H,(H4,6,7,8,9,10,11) N/A 1 Positive GNPS-LIBRARY 152.057 UPDATE-SINGLE-ANNOTATED-GOLD Gold C5H5N5O UYTPUPDQBNUYGX-UHFFFAOYSA-N UYTPUPDQBNUYGX Organoheterocyclic compounds Imidazopyrimidines Purines and purine derivatives Pseudoalkaloids pteridine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005883860 CCMSLIB00005736746 30914 spectra_filtered.mgf GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.776916 317400.0 0 0.29043 10 9.15527e-05 315.232 1 temp/spectra_filtered.mgf30914 1 Massbank:EQ362902 delta9-Tetrahydrocannabinol|delta9-THC|6,6,9-trimethyl-3-pentyl-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-ol ESI Hybrid FT Isolated Massbank Massbank M+H 315.232 0.0 1 76-03-9 N/A CCCCCC1=CC2=C(C3C=C(CCC3C(O2)(C)C)C)C(=C1)O 1S/C21H30O2/c1-5-6-7-8-15-12-18(22)20-16-11-14(2)9-10-17(16)21(3,4)23-19(20)13-15/h11-13,16-17,22H,5-10H2,1-4H3 N/A 3 Positive MASSBANK 315.232 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C21H30O2 CYQFCXCEBYINGO-UHFFFAOYSA-N CYQFCXCEBYINGO Organoheterocyclic compounds Benzopyrans 1-benzopyrans Meroterpenoids Cannabinoids Polyketides|Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005736746 CCMSLIB00005772670 10062 spectra_filtered.mgf GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.776684 1940000.0 0 0.0 7 0.0 256.015 1 temp/spectra_filtered.mgf10062 1 Massbank:AU152806 Lamotrigine|6-(2,3-dichlorophenyl)-1,2,4-triazine-3,5-diamine ESI qTof Isolated Massbank Massbank M+H 256.015 0.0 1 84057-84-1 N/A c1cc(c(c(c1)Cl)Cl)c2c([nH]c(=N)nn2)N 1S/C9H7Cl2N5/c10-5-3-1-2-4(6(5)11)7-8(12)14-9(13)16-15-7/h1-3H,(H4,12,13,14,16) N/A 3 Positive MASSBANK 256.015 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H7Cl2N5 PYZRQGJRPPTADH-UHFFFAOYSA-N PYZRQGJRPPTADH Benzenoids Benzene and substituted derivatives Halobenzenes Proline alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005772670 CCMSLIB00000221827 2261 spectra_filtered.mgf GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.776275 11380000.0 0 5.74586 5 0.000793457 138.091 1 temp/spectra_filtered.mgf2261 1 Massbank:PB000475 Tyramine|4-(2-aminoethyl)phenol ESI LC-ESI-QTOF Isolated Putative Massbank Match Massbank [M+H]+ 138.092 0.0 1 N/A N/A C1=CC(=CC=C1CCN)O 1S/C8H11NO/c9-6-5-7-1-3-8(10)4-2-7/h1-4,10H,5-6,9H2 N/A 3 Positive MASSBANK 138.092 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C8H11NO DZGWFCGJZKJUFP-UHFFFAOYSA-N DZGWFCGJZKJUFP Benzenoids Benzene and substituted derivatives Phenethylamines Tyrosine alkaloids Phenylethylamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000221827 CCMSLIB00013651554 10758 spectra_filtered.mgf GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.774673 2588000.0 0 2.40326 6 0.00177002 368.253 2 temp/spectra_filtered.mgf10758 1 """related spectra of 'azithromycin (Delta Mass:-14.02)', 'gamithromycin (Delta Mass:-42.05)'""" LC-ESI Orbitrap Crude Pieter Dorrestein Nina Zhao M+2H 368.254 0.0 2 N/A N/A N/A N/A N/A 3 Positive PRIVATE-USER 368.254 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze N/A N/A N/A N/A N/A N/A N/A N/A N/A mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013651554 CCMSLIB00005883809 609 spectra_filtered.mgf GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.773817 30560000.0 0 3.00377 3 0.000396729 132.077 1 temp/spectra_filtered.mgf609 1 CREATINE - 30.0 eV ESI Orbitrap Isolated Madeleine Ernst Anna Abrahamsson M+H 132.077 0.0 1 57-00-1 N/A CN(CC(O)=O)C(N)=N InChI=1S/C4H9N3O2/c1-7(4(5)6)2-3(8)9/h2H2,1H3,(H3,5,6)(H,8,9) N/A 1 Positive GNPS-LIBRARY 132.077 UPDATE-SINGLE-ANNOTATED-GOLD Gold C4H9N3O2 CVSVTCORWBXHQV-UHFFFAOYSA-N CVSVTCORWBXHQV Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005883809 CCMSLIB00000079260 23663 spectra_filtered.mgf GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.7734 16635000.0 0 0.0 15 360.157 361.164 2 temp/spectra_filtered.mgf23663 1 RITONAVIR LC-ESI qTof Commercial Dorrestein Garg_Neha [M+2H] 361.164 720.313 1 N/A N/A CC(C)[C@H](NC(=O)N(C)Cc1csc(n1)C(C)C)C(=O)N[C@H](C[C@H](O)[C@H](Cc2ccccc2)NC(=O)OCc3cncs3)Cc4ccccc4 InChI=1S/C37H48N6O5S2/c1-24(2)33(42-36(46)43(5)20-29-22-49-35(40-29)25(3)4)34(45)39-28(16-26-12-8-6-9-13-26)18-32(44)31(17-27-14-10-7-11-15-27)41-37(47)48-21-30-19-38-23-50-30/h6-15,19,22-25,28,31-33,44H,16-18,20-21H2,1-5H3,(H,39,45)(H,41,47)(H,42,46)/t28-,31-,32-,33-/m0/s1 N/A 1 Positive GNPS-NIH-CLINICALCOLLECTION1 361.164 UPDATE-SINGLE-ANNOTATED-GOLD Gold C37H48N6O5S2 NCDNCNXCDXHOMX-XGKFQTDJSA-N NCDNCNXCDXHOMX Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Alkaloids|Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000079260 CCMSLIB00010133346 27831 spectra_filtered.mgf GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.773081 10639000.0 0 0.178309 7 6.10352e-05 342.3 1 temp/spectra_filtered.mgf27831 1 N-acetylsphingosine ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 342.3 341.293 1 N/A N/A CCCCCCCCCCCCC/C=C/[C@@H](O)[C@H](CO)NC(C)=O """InChI=1S/C20H39NO3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20(24)19(17-22)21-18(2)23/h15-16,19-20,22,24H,3-14,17H2,1-2H3,(H,21,23)/b16-15+/t19-,20+/m0/s1""" BLTCBVOJNNKFKC-QUDYQQOWSA-N 3 Positive MCE-DRUG 342.3 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C20H39NO3 BLTCBVOJNNKFKC-QUDYQQOWSA-N BLTCBVOJNNKFKC Lipids and lipid-like molecules Sphingolipids Ceramides Sphingolipids Ceramides|Sphingoid bases Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010133346 CCMSLIB00013643761 20072 spectra_filtered.mgf GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.772429 949100.0 0 12.0962 7 0.00848389 701.357 1 temp/spectra_filtered.mgf20072 1 related spectra of 'atazanavir (Delta Mass:-4.03)' LC-ESI Orbitrap Crude Pieter Dorrestein Nina Zhao M+H 701.365 0.0 1 N/A N/A N/A N/A N/A 3 Positive PRIVATE-USER 701.365 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze N/A N/A N/A N/A N/A N/A N/A N/A N/A mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013643761 CCMSLIB00010130334 28530 spectra_filtered.mgf GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.771832 415900.0 0 0.0932702 6 3.05176e-05 327.195 1 temp/spectra_filtered.mgf28530 1 Acitretin ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 327.195 326.188 0 N/A N/A COc1c(C)c(C)c(/C=C/C(C)=C/C=C/C(C)=C/C(=O)O)c(C)c1 """InChI=1S/C21H26O3/c1-14(8-7-9-15(2)12-21(22)23)10-11-19-16(3)13-20(24-6)18(5)17(19)4/h7-13H,1-6H3,(H,22,23)/b9-7+,11-10+,14-8+,15-12+""" IHUNBGSDBOWDMA-AQFIFDHZSA-N 3 Positive MCE-DRUG 327.195 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C21H26O3 IHUNBGSDBOWDMA-AQFIFDHZSA-N IHUNBGSDBOWDMA Lipids and lipid-like molecules Prenol lipids Retinoids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010130334 CCMSLIB00013649588 25655 spectra_filtered.mgf GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.771767 1791100.0 0 1.2829 5 0.000396729 309.242 1 temp/spectra_filtered.mgf25655 1 related spectra of 'alprostadil (Delta Mass:-27.99)' LC-ESI Orbitrap Crude Pieter Dorrestein Nina Zhao M+H 309.243 0.0 1 N/A N/A N/A N/A N/A 3 Positive PRIVATE-USER 309.243 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze N/A N/A N/A N/A N/A N/A N/A N/A N/A mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013649588 CCMSLIB00013642565 22857 spectra_filtered.mgf GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.771039 513700.0 0 2.1725 13 0.000762939 351.18 1 temp/spectra_filtered.mgf22857 1 related spectra of 'idebenone (Delta Mass:11.96)' LC-ESI Orbitrap Crude Pieter Dorrestein Nina Zhao M+H 351.18 0.0 1 N/A N/A N/A N/A N/A 3 Positive PRIVATE-USER 351.18 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze N/A N/A N/A N/A N/A N/A N/A N/A N/A mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013642565 CCMSLIB00013643405 14656 spectra_filtered.mgf GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.770433 236000.0 0 10.1962 5 0.00375366 368.147 1 temp/spectra_filtered.mgf14656 1 """related spectra of 'quetiapine (Delta Mass:-16.03)', 'quetiapine (Delta Mass:-16.03)'""" LC-ESI Orbitrap Crude Pieter Dorrestein Nina Zhao M+H 368.143 0.0 1 N/A N/A N/A N/A N/A 3 Positive PRIVATE-USER 368.143 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze N/A N/A N/A N/A N/A N/A N/A N/A N/A mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013643405 CCMSLIB00013642869 21791 spectra_filtered.mgf GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.769556 116700.0 0 1.40389 2 0.000335693 239.118 1 temp/spectra_filtered.mgf21791 1 related spectra of 'yohimbine (Delta Mass:-116.08)' LC-ESI Orbitrap Crude Pieter Dorrestein Nina Zhao M+H 239.117 0.0 1 N/A N/A N/A N/A N/A 3 Positive PRIVATE-USER 239.117 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze N/A N/A N/A N/A N/A N/A N/A N/A N/A mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013642869 CCMSLIB00013642705 13068 spectra_filtered.mgf GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.768274 9871000.0 0 0.475567 12 0.000213623 449.196 1 temp/spectra_filtered.mgf13068 1 related spectra of 'sildenafil (Delta Mass:-26.02)' LC-ESI Orbitrap Crude Pieter Dorrestein Nina Zhao M+H 449.196 0.0 1 N/A N/A N/A N/A N/A 3 Positive PRIVATE-USER 449.196 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze N/A N/A N/A N/A N/A N/A N/A N/A N/A mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013642705 CCMSLIB00013643821 12020 spectra_filtered.mgf GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.768222 1002700.0 0 0.83122 7 0.000213623 256.999 1 temp/spectra_filtered.mgf12020 1 related spectra of 'lamotrigine (Delta Mass:0.98)' LC-ESI Orbitrap Crude Pieter Dorrestein Nina Zhao M+H 256.999 0.0 1 N/A N/A N/A N/A N/A 3 Positive PRIVATE-USER 256.999 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze N/A N/A N/A N/A N/A N/A N/A N/A N/A mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013643821 CCMSLIB00013655191 13796 spectra_filtered.mgf GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.76568 17853000.0 0 0.311208 4 9.15527e-05 294.185 1 temp/spectra_filtered.mgf13796 1 related spectra of 'Spectral Match to Terbinafine from NIST14 (Delta Mass:1.978)' LC-ESI Orbitrap Crude Pieter Dorrestein Nina Zhao M+H 294.185 0.0 1 N/A N/A N/A N/A N/A 3 Positive PRIVATE-USER 294.185 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze N/A N/A N/A N/A N/A N/A N/A N/A N/A mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013655191 CCMSLIB00005763555 18715 spectra_filtered.mgf GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.765657 331000.0 0 7.14663 3 0.00238037 333.074 1 temp/spectra_filtered.mgf18715 1 Massbank:LU078803 Fluorescein|3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one ESI Hybrid FT Isolated Massbank Massbank M+H 333.076 0.0 1 518-45-6 N/A OC1=CC2=C(C=C1)C1(OC(=O)C3=C1C=CC=C3)C1=C(O2)C=C(O)C=C1 1S/C20H12O5/c21-11-5-7-15-17(9-11)24-18-10-12(22)6-8-16(18)20(15)14-4-2-1-3-13(14)19(23)25-20/h1-10,21-22H N/A 3 Positive MASSBANK 333.076 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C20H12O5 GNBHRKFJIUUOQI-UHFFFAOYSA-N GNBHRKFJIUUOQI Organoheterocyclic compounds Benzopyrans 1-benzopyrans Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005763555 CCMSLIB00005884957 11073 spectra_filtered.mgf GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.76501 425000.0 0 33.3369 5 0.00610352 183.092 1 temp/spectra_filtered.mgf11073 1 MANNITOL - 30.0 eV ESI Orbitrap Isolated Madeleine Ernst Anna Abrahamsson M+H 183.086 0.0 1 69-65-8 N/A OC[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)CO InChI=1S/C6H14O6/c7-1-3(9)5(11)6(12)4(10)2-8/h3-12H,1-2H2/t3-,4-,5-,6-/m1/s1 N/A 1 Positive GNPS-LIBRARY 183.086 UPDATE-SINGLE-ANNOTATED-GOLD Gold C6H14O6 FBPFZTCFMRRESA-KVTDHHQDSA-N FBPFZTCFMRRESA Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates Saccharides Monosaccharides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005884957 CCMSLIB00005435507 22330 spectra_filtered.mgf GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.76431 1113100.0 0 7.72517 16 0.00289917 375.286 1 temp/spectra_filtered.mgf22330 1 deoxycholic acid ESI Orbitrap commercial Dorrestein A. Jarmusch M-H2O+H 375.289 392.293 1 201-478-5 N/A C[C@H](CCC(=O)O)[C@H]1CC[C@@H]2[C@@]1([C@H](C[C@H]3[C@H]2CC[C@H]4[C@@]3(CC[C@H](C4)O)C)O)C 1S/C24H40O4/c1-14(4-9-22(27)28)18-7-8-19-17-6-5-15-12-16(25)10-11-23(15,2)20(17)13-21(26)24(18,19)3/h14-21,25-26H,4-13H2,1-3H3,(H,27,28)/t14?,15-,16-,17+,18-,19+,20+,21+,23?,24?/m1/s1 N/A 1 Positive BILELIB19 375.289 UPDATE-SINGLE-ANNOTATED-GOLD Gold C24H40O4 KXGVEGMKQFWNSR-LLQZFEROSA-N KXGVEGMKQFWNSR Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435507 CCMSLIB00000005549 18209 spectra_filtered.mgf GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.763972 547900.0 0 16.4349 5 0.00741577 451.214 1 temp/spectra_filtered.mgf18209 1 Irbesartan LC-ESI qTof Isolated Sirenas Ed Esquenazi M+H 451.221 0.0 1 N/A N/A N/A N/A N/A 3 Positive GNPS-SELLECKCHEM-FDA-PART1 451.221 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze N/A N/A N/A N/A N/A N/A N/A N/A N/A mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000005549 CCMSLIB00013651584 16711 spectra_filtered.mgf GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.762845 3132800.0 0 7.9808 6 0.00598145 749.474 1 temp/spectra_filtered.mgf16711 1 """related spectra of 'roxithromycin (Delta Mass:-88.05)', 'clarithromycin (Delta Mass:1.00)', 'roxithromycin (Delta Mass:-88.05)', 'erythromycin (Delta Mass:15.01)'""" LC-ESI Orbitrap Crude Pieter Dorrestein Nina Zhao M+H 749.48 0.0 1 N/A N/A N/A N/A N/A 3 Positive PRIVATE-USER 749.48 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze N/A N/A N/A N/A N/A N/A N/A N/A N/A mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013651584 CCMSLIB00005435744 23992 spectra_filtered.mgf GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.762745 680000.0 0 0.616853 4 0.000274658 445.257 1 temp/spectra_filtered.mgf23992 1 Lovastatin hydroxy acid observed in lovastatin standard LC-ESI Orbitrap Other Dorrestein lfnothias M+Na 445.257 0.0 1 CCC(C)C(=O)OC1CC(C=C2C1C(C(C=C2)C)CCC(CC(CC(=O)O)O)O)C InChI=1S/C24H38O6/c1-5-15(3)24(29)30-21-11-14(2)10-17-7-6-16(4)20(23(17)21)9-8-18(25)12-19(26)13-22(27)28/h6-7,10,14-16,18-21,23,25-26H,5,8-9,11-13H2,1-4H3,(H,27,28)/t14-,15-,16-,18+,19+,20-,21-,23-/m0/s1 3 Positive GNPS-LIBRARY 445.257 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C24H38O6 QLJODMDSTUBWDW-UHFFFAOYSA-N QLJODMDSTUBWDW Organic acids and derivatives Hydroxy acids and derivatives Medium-chain hydroxy acids and derivatives Cyclic polyketides Monacolins and Monacolin derivatives Polyketides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435744 CCMSLIB00005736014 1057 spectra_filtered.mgf GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.762562 1601000.0 0 10.3814 6 0.00299072 288.083 1 temp/spectra_filtered.mgf1057 1 Massbank:EQ310503 Tenofovir|[(1R)-2-adenin-9-yl-1-methyl-ethoxy]methylphosphonic acid ESI Hybrid FT Isolated Massbank Massbank M+H 288.086 0.0 1 147127-20-6 N/A O=P(O)(O)CO[C@H](C)Cn1c2ncnc(c2nc1)N 1S/C9H14N5O4P/c1-6(18-5-19(15,16)17)2-14-4-13-7-8(10)11-3-12-9(7)14/h3-4,6H,2,5H2,1H3,(H2,10,11,12)(H2,15,16,17)/t6-/m1/s1 N/A 3 Positive MASSBANK 288.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H14N5O4P SGOIRFVFHAKUTI-ZCFIWIBFSA-N SGOIRFVFHAKUTI Organoheterocyclic compounds Imidazopyrimidines Purines and purine derivatives Pseudoalkaloids Purine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005736014 CCMSLIB00013651356 21389 spectra_filtered.mgf GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.761138 473500.0 0 0.751048 7 0.000244141 325.066 1 temp/spectra_filtered.mgf21389 1 related spectra of 'clopidogrel (Delta Mass:3.00)' LC-ESI Orbitrap Crude Pieter Dorrestein Nina Zhao M+H 325.067 0.0 1 N/A N/A N/A N/A N/A 3 Positive PRIVATE-USER 325.067 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze N/A N/A N/A N/A N/A N/A N/A N/A N/A mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013651356 CCMSLIB00013654506 22467 spectra_filtered.mgf GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.759981 2648700.0 0 4.50368 9 0.00149536 332.03 1 temp/spectra_filtered.mgf22467 1 related spectra of 'EFAVIRENZ (Delta Mass:15.995)' LC-ESI Orbitrap Crude Pieter Dorrestein Nina Zhao M+H 332.031 0.0 1 N/A N/A N/A N/A N/A 3 Positive PRIVATE-USER 332.031 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze N/A N/A N/A N/A N/A N/A N/A N/A N/A mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013654506 CCMSLIB00005736746 26293 spectra_filtered.mgf GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.75817 450300.0 0 0.580859 10 0.000183105 315.232 1 temp/spectra_filtered.mgf26293 1 Massbank:EQ362902 delta9-Tetrahydrocannabinol|delta9-THC|6,6,9-trimethyl-3-pentyl-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-ol ESI Hybrid FT Isolated Massbank Massbank M+H 315.232 0.0 1 76-03-9 N/A CCCCCC1=CC2=C(C3C=C(CCC3C(O2)(C)C)C)C(=C1)O 1S/C21H30O2/c1-5-6-7-8-15-12-18(22)20-16-11-14(2)9-10-17(16)21(3,4)23-19(20)13-15/h11-13,16-17,22H,5-10H2,1-4H3 N/A 3 Positive MASSBANK 315.232 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C21H30O2 CYQFCXCEBYINGO-UHFFFAOYSA-N CYQFCXCEBYINGO Organoheterocyclic compounds Benzopyrans 1-benzopyrans Meroterpenoids Cannabinoids Polyketides|Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005736746 CCMSLIB00013647474 33473 spectra_filtered.mgf GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.757763 49600.0 0 1.77196 9 0.000732422 413.341 1 temp/spectra_filtered.mgf33473 1 related spectra of 'ergocalciferol (Delta Mass:15.99)' LC-ESI Orbitrap Crude Pieter Dorrestein Nina Zhao M+H 413.341 0.0 1 N/A N/A N/A N/A N/A 3 Positive PRIVATE-USER 413.341 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze N/A N/A N/A N/A N/A N/A N/A N/A N/A mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013647474 CCMSLIB00005762528 11974 spectra_filtered.mgf GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.75734 1417800.0 0 25.8004 5 0.00619507 240.121 1 temp/spectra_filtered.mgf11974 1 Massbank:LU132102 Bupropion|2-(tert-butylamino)-1-(3-chlorophenyl)propan-1-one ESI Hybrid FT Isolated Massbank Massbank M+H 240.115 0.0 1 34841-39-9 N/A CC(NC(C)(C)C)C(=O)C1=CC=CC(Cl)=C1 1S/C13H18ClNO/c1-9(15-13(2,3)4)12(16)10-6-5-7-11(14)8-10/h5-9,15H,1-4H3 N/A 3 Positive MASSBANK 240.115 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C13H18ClNO SNPPWIUOZRMYNY-UHFFFAOYSA-N SNPPWIUOZRMYNY Organic oxygen compounds Organooxygen compounds Carbonyl compounds Pseudoalkaloids Phenylalanine-derived alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005762528 CCMSLIB00013652860 12696 spectra_filtered.mgf GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.756638 575600.0 0 7.00008 9 0.00256348 366.204 1 temp/spectra_filtered.mgf12696 1 related spectra of 'donepezil (Delta Mass:-14.02)' LC-ESI Orbitrap Crude Pieter Dorrestein Nina Zhao M+H 366.207 0.0 1 N/A N/A N/A N/A N/A 3 Positive PRIVATE-USER 366.207 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze N/A N/A N/A N/A N/A N/A N/A N/A N/A mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013652860 CCMSLIB00013642816 16724 spectra_filtered.mgf GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.754931 18471000.0 0 19.8163 5 0.00775146 391.158 1 temp/spectra_filtered.mgf16724 1 """related spectra of 'cetirizine (Delta Mass:2.00)', 'levocetirizine (Delta Mass:2.00)', 'hydroxyzine (Delta Mass:15.97)'""" LC-ESI Orbitrap Crude Pieter Dorrestein Nina Zhao M+H 391.166 0.0 1 N/A N/A N/A N/A N/A 3 Positive PRIVATE-USER 391.166 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze N/A N/A N/A N/A N/A N/A N/A N/A N/A mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013642816 CCMSLIB00013643618 25995 spectra_filtered.mgf GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.754839 148400.0 0 0.792412 6 0.000366211 462.148 1 temp/spectra_filtered.mgf25995 1 related spectra of 'elvitegravir (Delta Mass:14.02)' LC-ESI Orbitrap Crude Pieter Dorrestein Nina Zhao M+H 462.147 0.0 1 N/A N/A N/A N/A N/A 3 Positive PRIVATE-USER 462.147 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze N/A N/A N/A N/A N/A N/A N/A N/A N/A mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013643618 CCMSLIB00003139798 23357 spectra_filtered.mgf GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.753022 1361000.0 0 0.379632 7 0.000183105 482.324 1 temp/spectra_filtered.mgf23357 1 Spectral Match to HEPC from NIST14 ESI HCD Isolated Data from James McKerrow Data deposited by lamccall M+H 482.324 0.0 1 60793013 N/A N/A N/A N/A 3 Positive GNPS-NIST14-MATCHES 482.324 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze N/A N/A N/A N/A N/A N/A N/A N/A N/A mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003139798 CCMSLIB00010150437 1602 spectra_filtered.mgf GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.752645 4684000.0 0 0.560673 3 7.62939e-05 136.076 1 temp/spectra_filtered.mgf1602 1 octopamine ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 136.076 153.079 0 N/A N/A NCC(O)c1ccc(O)cc1 """InChI=1S/C8H11NO2/c9-5-8(11)6-1-3-7(10)4-2-6/h1-4,8,10-11H,5,9H2""" QHGUCRYDKWKLMG-UHFFFAOYSA-N 3 Positive MCE-DRUG 136.076 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C8H11NO2 QHGUCRYDKWKLMG-UHFFFAOYSA-N QHGUCRYDKWKLMG Benzenoids Phenols 1-hydroxy-2-unsubstituted benzenoids Tyrosine alkaloids Phenylethylamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010150437 CCMSLIB00003139097 30735 spectra_filtered.mgf GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.752565 2558500.0 0 0.0 5 0.0 307.263 1 temp/spectra_filtered.mgf30735 1 Spectral Match to cis-8,11,14-Eicosatrienoic acid from NIST14 ESI qTof Isolated Data from Jessica Metcalf Data deposited by mjmeehan M+H 307.263 306.256 1 1783842 N/A CCCCC/C=C\C/C=C\C/C=C\CCCCCCC(=O)O InChI=1S/C20H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h6-7,9-10,12-13H,2-5,8,11,14-19H2,1H3,(H,21,22)/b7-6-,10-9-,13-12- N/A 3 Positive GNPS-NIST14-MATCHES 307.263 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C20H34O2 HOBAELRKJCKHQD-QNEBEIHSSA-N HOBAELRKJCKHQD Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Fatty Acids and Conjugates Unsaturated fatty acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003139097 CCMSLIB00013646313 16698 spectra_filtered.mgf GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.751939 5458900.0 0 6.19646 11 0.00280762 453.103 1 temp/spectra_filtered.mgf16698 1 """related spectra of 'rivaroxaban (Delta Mass:17.03)', '5-r-rivaroxaban (Delta Mass:17.03)'""" LC-ESI Orbitrap Crude Pieter Dorrestein Nina Zhao M+H 453.1 0.0 1 N/A N/A N/A N/A N/A 3 Positive PRIVATE-USER 453.1 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze N/A N/A N/A N/A N/A N/A N/A N/A N/A mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013646313 CCMSLIB00013643731 10841 spectra_filtered.mgf GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.751785 7479000.0 0 5.77038 6 0.00170898 296.163 1 temp/spectra_filtered.mgf10841 1 related spectra of 'maprotiline (Delta Mass:1.98)' LC-ESI Orbitrap Crude Pieter Dorrestein Nina Zhao M+H 296.165 0.0 1 N/A N/A N/A N/A N/A 3 Positive PRIVATE-USER 296.165 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze N/A N/A N/A N/A N/A N/A N/A N/A N/A mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013643731 CCMSLIB00010103605 9562 spectra_filtered.mgf GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.751779 81000.0 0 18.3172 5 163.106 164.11 2 temp/spectra_filtered.mgf9562 1 Hydroquinidine CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+2H] 164.107 0.0 1 N/A N/A CCC1CN2CCC1CC2C(O)c1ccnc2ccc(OC)cc12 """InChI=1S/C20H26N2O2/c1-3-13-12-22-9-7-14(13)10-19(22)20(23)16-6-8-21-18-5-4-15(24-2)11-17(16)18/h4-6,8,11,13-14,19-20,23H,3,7,9-10,12H2,1-2H3""" N/A 3 Positive BERKELEY-LAB 164.107 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C20H26N2O2 LJOQGZACKSYWCH-UHFFFAOYSA-N LJOQGZACKSYWCH N/A N/A N/A Tryptophan alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010103605 CCMSLIB00013653929 12130 spectra_filtered.mgf GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.751159 181300.0 0 2.7428 5 0.000976562 356.047 1 temp/spectra_filtered.mgf12130 1 related spectra of 'chlorthalidone (Delta Mass:17.03)' LC-ESI Orbitrap Crude Pieter Dorrestein Nina Zhao M+H 356.046 0.0 1 N/A N/A N/A N/A N/A 3 Positive PRIVATE-USER 356.046 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze N/A N/A N/A N/A N/A N/A N/A N/A N/A mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013653929 CCMSLIB00010133343 31296 spectra_filtered.mgf GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.751074 1201200.0 0 3.38781 8 0.00109863 324.291 1 temp/spectra_filtered.mgf31296 1 N-acetylsphingosine ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 324.29 341.293 1 N/A N/A CCCCCCCCCCCCC/C=C/[C@@H](O)[C@H](CO)NC(C)=O """InChI=1S/C20H39NO3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20(24)19(17-22)21-18(2)23/h15-16,19-20,22,24H,3-14,17H2,1-2H3,(H,21,23)/b16-15+/t19-,20+/m0/s1""" BLTCBVOJNNKFKC-QUDYQQOWSA-N 3 Positive MCE-DRUG 324.29 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C20H39NO3 BLTCBVOJNNKFKC-QUDYQQOWSA-N BLTCBVOJNNKFKC Lipids and lipid-like molecules Sphingolipids Ceramides Sphingolipids Ceramides|Sphingoid bases Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010133343 CCMSLIB00013648837 8498 spectra_filtered.mgf GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.750856 1658300.0 0 5.48811 5 0.00158691 289.156 1 temp/spectra_filtered.mgf8498 1 related spectra of 'ritodrine (Delta Mass:1.00)' LC-ESI Orbitrap Crude Pieter Dorrestein Nina Zhao M+H 289.155 0.0 1 N/A N/A N/A N/A N/A 3 Positive PRIVATE-USER 289.155 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze N/A N/A N/A N/A N/A N/A N/A N/A N/A mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013648837 CCMSLIB00010139492 6699 spectra_filtered.mgf GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.750246 14870000.0 0 42.1988 4 0.0090332 214.054 1 temp/spectra_filtered.mgf6699 1 baclofen ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 214.063 213.056 1 N/A N/A NCC(CC(=O)O)c1ccc(Cl)cc1 """InChI=1S/C10H12ClNO2/c11-9-3-1-7(2-4-9)8(6-12)5-10(13)14/h1-4,8H,5-6,12H2,(H,13,14)""" KPYSYYIEGFHWSV-UHFFFAOYSA-N 3 Positive MCE-DRUG 214.063 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H12ClNO2 KPYSYYIEGFHWSV-UHFFFAOYSA-N KPYSYYIEGFHWSV Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010139492 CCMSLIB00005738623 27980 spectra_filtered.mgf GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.748727 1273000.0 0 1.09291 8 0.000305176 279.232 1 temp/spectra_filtered.mgf27980 1 Massbank:RP030402 ?-linolenic acid|linolenic acid|(9Z,12Z,15Z)-octadeca-9,12,15-trienoic acid ESI qTof Isolated Massbank Massbank M+H 279.232 0.0 1 463-40-1 N/A CC/C=C\C/C=C\C/C=C\CCCCCCCC(=O)O 1S/C18H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h3-4,6-7,9-10H,2,5,8,11-17H2,1H3,(H,19,20)/b4-3-,7-6-,10-9- N/A 3 Positive MASSBANK 279.232 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C18H30O2 DTOSIQBPPRVQHS-PDBXOOCHSA-N DTOSIQBPPRVQHS Lipids and lipid-like molecules Fatty Acyls Lineolic acids and derivatives Fatty Acids and Conjugates Unsaturated fatty acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005738623 CCMSLIB00000578081 21709 spectra_filtered.mgf GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.748333 189700.0 0 40.5923 3 0.00540161 133.065 1 temp/spectra_filtered.mgf21709 1 TRANS-CINNAMALDEHYDE LC-ESI Q-Exactive Plus Commercial standard Alexandrov Theodore Prasad M+H 133.07 132.058 0 14371-10-9 637511 C1=CC=C(C=C1)C=CC=O InChI=1S/C9H8O/c10-8-4-7-9-5-2-1-3-6-9/h1-8H N/A 1 Positive GNPS-EMBL-MCF 133.07 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O KJPRLNWUNMBNBZ-UHFFFAOYSA-N KJPRLNWUNMBNBZ N/A N/A N/A Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000578081 CCMSLIB00013649585 12223 spectra_filtered.mgf GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.747883 7224900.0 0 4.43786 6 0.00146484 330.081 1 temp/spectra_filtered.mgf12223 1 related spectra of 'chlorsulfaquinoxaline (Delta Mass:-4.96)' LC-ESI Orbitrap Crude Pieter Dorrestein Nina Zhao M+H 330.079 0.0 1 N/A N/A N/A N/A N/A 3 Positive PRIVATE-USER 330.079 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze N/A N/A N/A N/A N/A N/A N/A N/A N/A mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013649585 CCMSLIB00010131663 10004 spectra_filtered.mgf GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.74778 1157000.0 0 22.2826 8 0.00570679 256.116 1 temp/spectra_filtered.mgf10004 1 Radafaxine ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 256.11 255.103 1 N/A N/A C[C@@H]1NC(C)(C)CO[C@@]1(O)c1cc(Cl)ccc1 """InChI=1S/C13H18ClNO2/c1-9-13(16,17-8-12(2,3)15-9)10-5-4-6-11(14)7-10/h4-7,9,15-16H,8H2,1-3H3/t9-,13+/m0/s1""" RCOBKSKAZMVBHT-TVQRCGJNSA-N 3 Positive MCE-DRUG 256.11 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C13H18ClNO2 RCOBKSKAZMVBHT-TVQRCGJNSA-N RCOBKSKAZMVBHT Organoheterocyclic compounds Oxazinanes Morpholines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010131663 CCMSLIB00013643731 8142 spectra_filtered.mgf GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.747373 4689000.0 0 11.4377 6 0.00338745 296.168 1 temp/spectra_filtered.mgf8142 1 related spectra of 'maprotiline (Delta Mass:1.98)' LC-ESI Orbitrap Crude Pieter Dorrestein Nina Zhao M+H 296.165 0.0 1 N/A N/A N/A N/A N/A 3 Positive PRIVATE-USER 296.165 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze N/A N/A N/A N/A N/A N/A N/A N/A N/A mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013643731 CCMSLIB00013653184 16502 spectra_filtered.mgf GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.746076 16280000.0 0 8.03323 7 0.00405884 505.252 1 temp/spectra_filtered.mgf16502 1 related spectra of 'apixaban (Delta Mass:28.03)' LC-ESI Orbitrap Crude Pieter Dorrestein Nina Zhao M+H 505.256 0.0 1 N/A N/A N/A N/A N/A 3 Positive PRIVATE-USER 505.256 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze N/A N/A N/A N/A N/A N/A N/A N/A N/A mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013653184 CCMSLIB00013648144 5051 spectra_filtered.mgf GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.745542 158100.0 0 2.16306 3 0.000610352 282.17 1 temp/spectra_filtered.mgf5051 1 related spectra of 'cocaine (Delta Mass:-21.98)' LC-ESI Orbitrap Crude Pieter Dorrestein Nina Zhao M+H 282.17 0.0 1 N/A N/A N/A N/A N/A 3 Positive PRIVATE-USER 282.17 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze N/A N/A N/A N/A N/A N/A N/A N/A N/A mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013648144 CCMSLIB00010145983 12317 spectra_filtered.mgf GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.744757 208000.0 0 13.8043 3 0.00248718 180.172 1 temp/spectra_filtered.mgf12317 1 memantine ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 180.175 179.167 1 N/A N/A CC12CC3CC(C)(C1)CC(N)(C3)C2 """InChI=1S/C12H21N/c1-10-3-9-4-11(2,6-10)8-12(13,5-9)7-10/h9H,3-8,13H2,1-2H3""" BUGYDGFZZOZRHP-UHFFFAOYSA-N 3 Positive MCE-DRUG 180.175 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C12H21N BUGYDGFZZOZRHP-UHFFFAOYSA-N BUGYDGFZZOZRHP Organic nitrogen compounds Organonitrogen compounds Amines Sesquiterpenoids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010145983 CCMSLIB00003137149 7248 spectra_filtered.mgf GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.741772 842000.0 0 2.60797 3 0.000297546 114.091 1 temp/spectra_filtered.mgf7248 1 Spectral Match to 6-Aminocaproic acid from NIST14 ESI Q-TOF Isolated Data from Pieter Dorrestein Data deposited by lfnothias M+H-H2O 114.091 0.0 1 60322 N/A N/A N/A N/A 3 Positive GNPS-NIST14-MATCHES 114.091 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze N/A N/A N/A N/A N/A N/A N/A N/A N/A mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137149 CCMSLIB00005778112 6458 spectra_filtered.mgf GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.741631 505600.0 0 5.84394 4 0.0020752 355.1 1 temp/spectra_filtered.mgf6458 1 Massbank:FIO00621 Chlorogenic acid ESI qTof Isolated Massbank Massbank M+H 355.102 0.0 1 327-97-9 202650-88-2 N/A C1[C@H]([C@H]([C@@H](C[C@@]1(C(=O)O)O)OC(=O)/C=C/C2=CC(=C(C=C2)O)O)O)O 1S/C16H18O9/c17-9-3-1-8(5-10(9)18)2-4-13(20)25-12-7-16(24,15(22)23)6-11(19)14(12)21/h1-5,11-12,14,17-19,21,24H,6-7H2,(H,22,23)/b4-2+/t11-,12-,14-,16+/m1/s1 N/A 3 Positive MASSBANK 355.102 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C16H18O9 CWVRJTMFETXNAD-JUHZACGLSA-N CWVRJTMFETXNAD Organic oxygen compounds Organooxygen compounds Alcohols and polyols Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005778112 CCMSLIB00000004793 13148 spectra_filtered.mgf GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.740232 268840000.0 0 0.118785 8 0.00012207 1027.66 1 temp/spectra_filtered.mgf13148 1 Maraviroc LC-ESI qTof Isolated Sirenas Ed Esquenazi M+H 1027.66 513.328 1 N/A N/A CC1=NN=C(N1C2C[C@H]3CC[C@@H](C2)N3CC[C@@H](C4=CC=CC=C4)NC(=O)C5CCC(CC5)(F)F)C(C)C InChI=1S/C29H41F2N5O/c1-19(2)27-34-33-20(3)36(27)25-17-23-9-10-24(18-25)35(23)16-13-26(21-7-5-4-6-8-21)32-28(37)22-11-14-29(30,31)15-12-22/h4-8,19,22-26H,9-18H2,1-3H3,(H,32,37)/t23-,24+,25?,26-/m0/s1 N/A 3 Positive GNPS-SELLECKCHEM-FDA-PART1 1027.66 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C29H41F2N5O GSNHKUDZZFZSJB-HLMSNRGBSA-N GSNHKUDZZFZSJB N/A N/A N/A Ornithine alkaloids Tropane alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000004793 CCMSLIB00013654466 17265 spectra_filtered.mgf GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.740214 4666300.0 0 11.9854 13 0.00509644 425.225 1 temp/spectra_filtered.mgf17265 1 related spectra of 'DIPHENOXYLATE (Delta Mass:-28.031)' LC-ESI Orbitrap Crude Pieter Dorrestein Nina Zhao M+H 425.22 0.0 1 N/A N/A N/A N/A N/A 3 Positive PRIVATE-USER 425.22 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze N/A N/A N/A N/A N/A N/A N/A N/A N/A mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013654466 CCMSLIB00006430059 11606 spectra_filtered.mgf GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.738458 187600.0 0 1.44592 6 0.000915527 633.179 1 temp/spectra_filtered.mgf11606 1 (S)-5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-7-(((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-((((2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyltetrahydro-2H-pyran-2-yl)oxy)methyl)tetrahydro-2H-pyran-2-yl)oxy)chroman-4-one ESI Orbitrap Commercial standard BMDMS-NP BMDMS-NP [M+Na]+ 633.18 610.19 1 N/A N/A O=C1C2=C(O)C=C(OC3OC(COC4OC(C)C(O)C(O)C4O)C(O)C(O)C3O)C=C2OC(C5=CC=C(OC)C(O)=C5)C1 InChI=1S/C28H34O15/c1-10-21(32)23(34)25(36)27(40-10)39-9-19-22(33)24(35)26(37)28(43-19)41-12-6-14(30)20-15(31)8-17(42-18(20)7-12)11-3-4-16(38-2)13(29)5-11/h3-7,10,17,19,21-30,32-37H,8-9H2,1-2H3 N/A 1 Positive BMDMS-NP 633.18 UPDATE-SINGLE-ANNOTATED-GOLD Gold C28H34O15 QUQPHWDTPGMPEX-UHFFFAOYSA-N QUQPHWDTPGMPEX Phenylpropanoids and polyketides Flavonoids Flavonoid glycosides Flavonoids Flavanones Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006430059 CCMSLIB00013654470 14386 spectra_filtered.mgf GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.736988 14591000.0 0 0.0 12 0.0 564.237 1 temp/spectra_filtered.mgf14386 1 related spectra of 'Darunavir (Delta Mass:15.995)' LC-ESI Orbitrap Crude Pieter Dorrestein Nina Zhao M+H 564.237 0.0 1 N/A N/A N/A N/A N/A 3 Positive PRIVATE-USER 564.237 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze N/A N/A N/A N/A N/A N/A N/A N/A N/A mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013654470 CCMSLIB00000207601 3521 spectra_filtered.mgf GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.735404 235400.0 0 1.5595 11 0.00128174 821.887 1 temp/spectra_filtered.mgf3521 1 Massbank:EA023103 Iohexol|5-[acetyl(2,3-dihydroxypropyl)amino]-1-N,3-N-bis(2,3-dihydroxypropyl)-2,4,6-triiodobenzene-1,3-dicarboxamide ESI LC-ESI-ITFT Isolated Putative Massbank Match Massbank [M+H]+ 821.888 0.0 1 66108-95-0 N/A OCC(O)CNC(=O)c1c(I)c(N(CC(O)CO)C(C)=O)c(I)c(c1I)C(=O)NCC(O)CO 1S/C19H26I3N3O9/c1-8(29)25(4-11(32)7-28)17-15(21)12(18(33)23-2-9(30)5-26)14(20)13(16(17)22)19(34)24-3-10(31)6-27/h9-11,26-28,30-32H,2-7H2,1H3,(H,23,33)(H,24,34) N/A 3 Positive MASSBANK 821.888 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C19H26I3N3O9 NTHXOOBQLCIOLC-UHFFFAOYSA-N NTHXOOBQLCIOLC Benzenoids Benzene and substituted derivatives Anilides Peptide alkaloids Simple amide alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000207601 CCMSLIB00013653172 7742 spectra_filtered.mgf GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.730253 128900.0 0 15.7472 5 0.00436401 277.134 1 temp/spectra_filtered.mgf7742 1 related spectra of 'trimethoprim (Delta Mass:-14.02)' LC-ESI Orbitrap Crude Pieter Dorrestein Nina Zhao M+H 277.13 0.0 1 N/A N/A N/A N/A N/A 3 Positive PRIVATE-USER 277.13 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze N/A N/A N/A N/A N/A N/A N/A N/A N/A mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013653172 CCMSLIB00010147718 18438 spectra_filtered.mgf GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.726945 643000.0 0 7.4802 5 0.00506592 677.249 1 temp/spectra_filtered.mgf18438 1 Icariin ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 677.244 676.237 1 N/A N/A COc1ccc(-c2c(O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)c(=O)c3c(o2)c(CC=C(C)C)c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc3O)cc1 """InChI=1S/C33H40O15/c1-13(2)5-10-17-19(45-33-28(42)26(40)23(37)20(12-34)46-33)11-18(35)21-24(38)31(48-32-27(41)25(39)22(36)14(3)44-32)29(47-30(17)21)15-6-8-16(43-4)9-7-15/h5-9,11,14,20,22-23,25-28,32-37,39-42H,10,12H2,1-4H3/t14-,20+,22-,23+,25+,26-,27+,28+,32-,33+/m0/s1""" TZJALUIVHRYQQB-XLRXWWTNSA-N 3 Positive MCE-DRUG 677.244 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C33H40O15 TZJALUIVHRYQQB-XLRXWWTNSA-N TZJALUIVHRYQQB Phenylpropanoids and polyketides Flavonoids Flavonoid glycosides Flavonoids Flavonols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010147718 CCMSLIB00013650742 10836 spectra_filtered.mgf GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.726743 1676000.0 0 0.621278 14 0.000305176 491.207 1 temp/spectra_filtered.mgf10836 1 related spectra of 'sildenafil (Delta Mass:15.99)' LC-ESI Orbitrap Crude Pieter Dorrestein Nina Zhao M+H 491.207 0.0 1 N/A N/A N/A N/A N/A 3 Positive PRIVATE-USER 491.207 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze N/A N/A N/A N/A N/A N/A N/A N/A N/A mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013650742 CCMSLIB00005435660 26705 spectra_filtered.mgf GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.725514 2636600.0 0 7.04857 10 0.00308228 437.288 1 temp/spectra_filtered.mgf26705 1 Simvastatin or Lovastatin related molecule observed in standard LC-ESI Orbitrap Commercial Dorrestein lfnothias M+H 437.291 0.0 0 3 Positive GNPS-LIBRARY 437.291 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze N/A N/A N/A N/A N/A N/A N/A N/A N/A mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435660 CCMSLIB00000078385 22194 spectra_filtered.mgf GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.723714 148300.0 0 0.849262 9 0.000396729 467.145 1 temp/spectra_filtered.mgf22194 1 Raltegravir (MK-0518) LC-ESI qTof Commercial Dorrestein Garg_Neha [M+Na] 467.145 444.156 1 """518048-05-0, 1292804-07-9 (sodium salt)""" N/A N1(C(=NC(=C(C1=O)O)C(NCC2=CC=C(C=C2)F)=O)C(NC(C3=NN=C(O3)C)=O)(C)C)C InChI=1S/C20H21FN6O5/c1-10-25-26-17(32-10)16(30)24-20(2,3)19-23-13(14(28)18(31)27(19)4)15(29)22-9-11-5-7-12(21)8-6-11/h5-8,28H,9H2,1-4H3,(H,22,29)(H,24,30) N/A 1 Positive GNPS-SELLECKCHEM-FDA-PART2 467.145 UPDATE-SINGLE-ANNOTATED-GOLD Gold C20H21FN6O5 CZFFBEXEKNGXKS-UHFFFAOYSA-N CZFFBEXEKNGXKS Organoheterocyclic compounds Diazines Pyrimidines and pyrimidine derivatives Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000078385 CCMSLIB00000078314 14741 spectra_filtered.mgf GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.722834 1623000.0 0 0.777701 4 0.000198364 255.065 1 temp/spectra_filtered.mgf14741 1 Daidzein LC-ESI qTof Commercial Dorrestein Garg_Neha [M+H] 255.065 254.058 1 486-66-8 N/A C1=C(C=C2C(=C1)C(C(=CO2)C3=CC=C(C=C3)O)=O)O InChI=1S/C15H10O4/c16-10-3-1-9(2-4-10)13-8-19-14-7-11(17)5-6-12(14)15(13)18/h1-8,16-17H N/A 1 Positive GNPS-SELLECKCHEM-FDA-PART2 255.065 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H10O4 ZQSIJRDFPHDXIC-UHFFFAOYSA-N ZQSIJRDFPHDXIC Phenylpropanoids and polyketides Isoflavonoids Isoflav-2-enes Isoflavonoids Isoflavones Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000078314 CCMSLIB00000210721 7438 spectra_filtered.mgf GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.721758 1439000.0 0 2.38816 5 0.000396729 166.123 1 temp/spectra_filtered.mgf7438 1 Massbank:EA275807 Ephedrine|(1R,2S)-2-(methylamino)-1-phenyl-1-propanol ESI LC-ESI-ITFT Isolated Putative Massbank Match Massbank [M+H]+ 166.123 0.0 1 299-42-3 N/A c1([C@H]([C@@H](NC)C)O)ccccc1 1S/C10H15NO/c1-8(11-2)10(12)9-6-4-3-5-7-9/h3-8,10-12H,1-2H3/t8-,10-/m0/s1 N/A 3 Positive MASSBANK 166.123 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H15NO KWGRBVOPPLSCSI-WPRPVWTQSA-N KWGRBVOPPLSCSI Benzenoids Benzene and substituted derivatives Phenylpropanes Pseudoalkaloids Phenylalanine-derived alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000210721 CCMSLIB00013646314 20003 spectra_filtered.mgf GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.720866 203500.0 0 7.78492 4 0.00338745 435.133 1 temp/spectra_filtered.mgf20003 1 related spectra of 'losartan (Delta Mass:11.96)' LC-ESI Orbitrap Crude Pieter Dorrestein Nina Zhao M+H 435.13 0.0 1 N/A N/A N/A N/A N/A 3 Positive PRIVATE-USER 435.13 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze N/A N/A N/A N/A N/A N/A N/A N/A N/A mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013646314 CCMSLIB00013652925 7478 spectra_filtered.mgf GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.719293 409200.0 0 0.802625 9 0.000335693 418.245 1 temp/spectra_filtered.mgf7478 1 """related spectra of 'tandospirone (Delta Mass:34.01)', 'buspirone (Delta Mass:31.99)'""" LC-ESI Orbitrap Crude Pieter Dorrestein Nina Zhao M+H 418.244 0.0 1 N/A N/A N/A N/A N/A 3 Positive PRIVATE-USER 418.244 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze N/A N/A N/A N/A N/A N/A N/A N/A N/A mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013652925 CCMSLIB00013653982 13792 spectra_filtered.mgf GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.719103 4506300.0 0 0.672296 15 0.000488281 726.29 1 temp/spectra_filtered.mgf13792 1 """related spectra of 'darunavir (Delta Mass:178.05)', 'darunavir (Delta Mass:178.05)'""" LC-ESI Orbitrap Crude Pieter Dorrestein Nina Zhao M+H 726.289 0.0 1 N/A N/A N/A N/A N/A 3 Positive PRIVATE-USER 726.289 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze N/A N/A N/A N/A N/A N/A N/A N/A N/A mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013653982 CCMSLIB00013651864 28794 spectra_filtered.mgf GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.718751 2006700.0 0 1.65129 12 0.000457764 277.216 1 temp/spectra_filtered.mgf28794 1 related spectra of 'alprostadil (Delta Mass:-60.02)' LC-ESI Orbitrap Crude Pieter Dorrestein Nina Zhao M+H 277.216 0.0 1 N/A N/A N/A N/A N/A 3 Positive PRIVATE-USER 277.216 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze N/A N/A N/A N/A N/A N/A N/A N/A N/A mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013651864 CCMSLIB00013641665 10767 spectra_filtered.mgf GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.718354 1059000.0 0 2.29231 8 0.00088501 386.077 1 temp/spectra_filtered.mgf10767 1 """related spectra of 'lansoprazole (Delta Mass:15.99)', 'dexlansoprazole (Delta Mass:15.99)'""" LC-ESI Orbitrap Crude Pieter Dorrestein Nina Zhao M+H 386.078 0.0 1 N/A N/A N/A N/A N/A 3 Positive PRIVATE-USER 386.078 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze N/A N/A N/A N/A N/A N/A N/A N/A N/A mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641665 CCMSLIB00012466011 19711 spectra_filtered.mgf GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.717422 849600.0 0 1.81031 2 0.000579834 320.295 1 temp/spectra_filtered.mgf19711 1 CETYLPYRIDINIUM_metabolite_001 LC-ESI qTof Crude Libin Xu Dylan H. Ross [M]+ 320.295 0.0 1 N/A N/A N/A N/A N/A 3 Positive DMIM-DRUG-METABOLITE-LIBRARY 320.295 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze N/A N/A N/A N/A N/A N/A N/A N/A N/A mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012466011 CCMSLIB00010152341 16390 spectra_filtered.mgf GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.716663 7183000.0 0 0.415582 7 0.000152588 367.166 1 temp/spectra_filtered.mgf16390 1 Rilpivirine ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 367.167 366.159 1 N/A N/A Cc1cc(/C=C/C#N)cc(C)c1Nc1nc(Nc2ccc(C#N)cc2)ncc1 """InChI=1S/C22H18N6/c1-15-12-18(4-3-10-23)13-16(2)21(15)27-20-9-11-25-22(28-20)26-19-7-5-17(14-24)6-8-19/h3-9,11-13H,1-2H3,(H2,25,26,27,28)/b4-3+""" YIBOMRUWOWDFLG-ONEGZZNKSA-N 3 Positive MCE-DRUG 367.167 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze N/A YIBOMRUWOWDFLG-ONEGZZNKSA-N YIBOMRUWOWDFLG Benzenoids Benzene and substituted derivatives Benzonitriles N/A N/A N/A mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010152341 CCMSLIB00013648710 32925 spectra_filtered.mgf GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.715889 766800.0 0 1.72856 8 0.000762939 441.373 1 temp/spectra_filtered.mgf32925 1 related spectra of 'enoxolone (Delta Mass:-29.97)' LC-ESI Orbitrap Crude Pieter Dorrestein Nina Zhao M+H 441.372 0.0 1 N/A N/A N/A N/A N/A 3 Positive PRIVATE-USER 441.372 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze N/A N/A N/A N/A N/A N/A N/A N/A N/A mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013648710 CCMSLIB00013643773 22844 spectra_filtered.mgf GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.71478 666000.0 0 2.791 6 0.000823975 295.227 1 temp/spectra_filtered.mgf22844 1 related spectra of 'alprostadil (Delta Mass:-42.01)' LC-ESI Orbitrap Crude Pieter Dorrestein Nina Zhao M+H 295.226 0.0 1 N/A N/A N/A N/A N/A 3 Positive PRIVATE-USER 295.226 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze N/A N/A N/A N/A N/A N/A N/A N/A N/A mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013643773 CCMSLIB00010152491 16505 spectra_filtered.mgf GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.714321 5641000.0 0 1.19365 9 0.000549316 460.197 1 temp/spectra_filtered.mgf16505 1 Apixaban ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 460.198 459.191 1 N/A N/A COc1ccc(-n2nc(C(N)=O)c3c2C(=O)N(c2ccc(N4CCCCC4=O)cc2)CC3)cc1 """InChI=1S/C25H25N5O4/c1-34-19-11-9-18(10-12-19)30-23-20(22(27-30)24(26)32)13-15-29(25(23)33)17-7-5-16(6-8-17)28-14-3-2-4-21(28)31/h5-12H,2-4,13-15H2,1H3,(H2,26,32)""" QNZCBYKSOIHPEH-UHFFFAOYSA-N 3 Positive MCE-DRUG 460.198 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C25H25N5O4 QNZCBYKSOIHPEH-UHFFFAOYSA-N QNZCBYKSOIHPEH Organoheterocyclic compounds Piperidines Phenylpiperidines Tryptophan alkaloids Strychnos type Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010152491 CCMSLIB00005723777 11075 spectra_filtered.mgf GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.713456 5604200.0 0 12.6374 2 0.00848389 671.326 1 temp/spectra_filtered.mgf11075 1 h_295_6a_hydroxy_gestrinone ESI qTof Commercial Mehdi Beniddir Anis Elloumi 2M+Na 671.334 324.173 1 O[C@]1(C#C)CCC2C3CC(O)C4=CC(CCC4=C3C=C[C@@]21CC)=O InChI=1S/C21H24O3/c1-3-20-9-7-15-14-6-5-13(22)11-17(14)19(23)12-16(15)18(20)8-10-21(20,24)4-2/h2,7,9,11,16,18-19,23-24H,3,5-6,8,10,12H2,1H3/t16?,18?,19?,20-,21+/m0/s1 N/A 1 Positive GNPS-LIBRARY 671.334 UPDATE-SINGLE-ANNOTATED-GOLD Gold N/A KQUWZIRAKHNAAC-TYKSMWHLSA-N KQUWZIRAKHNAAC Lipids and lipid-like molecules Steroids and steroid derivatives Estrane steroids N/A N/A N/A mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005723777 CCMSLIB00013641606 17396 spectra_filtered.mgf GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.712525 165100.0 0 12.7338 9 0.00579834 455.356 1 temp/spectra_filtered.mgf17396 1 related spectra of 'akba (Delta Mass:-58.01)' LC-ESI Orbitrap Crude Pieter Dorrestein Nina Zhao M+H 455.35 0.0 1 N/A N/A N/A N/A N/A 3 Positive PRIVATE-USER 455.35 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze N/A N/A N/A N/A N/A N/A N/A N/A N/A mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641606 CCMSLIB00013654090 22472 spectra_filtered.mgf GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.712146 4518000.0 0 1.45205 9 0.000457764 315.253 1 temp/spectra_filtered.mgf22472 1 related spectra of 'alprostadil (Delta Mass:-21.98)' LC-ESI Orbitrap Crude Pieter Dorrestein Nina Zhao M+H 315.252 0.0 1 N/A N/A N/A N/A N/A 3 Positive PRIVATE-USER 315.252 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze N/A N/A N/A N/A N/A N/A N/A N/A N/A mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013654090 CCMSLIB00010102919 4300 spectra_filtered.mgf GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.710363 385700.0 0 0.52849 8 0.000106812 202.107 1 temp/spectra_filtered.mgf4300 1 D-pantothenic acid CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H-H2O 202.107 0.0 1 N/A N/A CC(C)(CO)C(O)C(O)=NCCC(=O)O """InChI=1S/C9H17NO5/c1-9(2,5-11)7(14)8(15)10-4-3-6(12)13/h7,11,14H,3-5H2,1-2H3,(H,10,15)(H,12,13)""" N/A 3 Positive BERKELEY-LAB 202.107 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H17NO5 GHOKWGTUZJEAQD-UHFFFAOYSA-N GHOKWGTUZJEAQD Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty Acids and Conjugates Branched fatty acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010102919 CCMSLIB00010148010 22539 spectra_filtered.mgf GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.710301 3774000.0 0 0.540557 6 0.000152588 282.279 1 temp/spectra_filtered.mgf22539 1 sphingosine ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 282.279 299.282 1 N/A N/A CCCCCCCCCCCCC/C=C/[C@@H](O)[C@@H](N)CO """InChI=1S/C18H37NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18(21)17(19)16-20/h14-15,17-18,20-21H,2-13,16,19H2,1H3/b15-14+/t17-,18+/m0/s1""" WWUZIQQURGPMPG-KRWOKUGFSA-N 3 Positive MCE-DRUG 282.279 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C18H37NO2 WWUZIQQURGPMPG-KRWOKUGFSA-N WWUZIQQURGPMPG Organic nitrogen compounds Organonitrogen compounds Amines Sphingolipids Sphingoid bases Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010148010 CCMSLIB00005465381 19971 spectra_filtered.mgf GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.709472 532400.0 0 13.0921 16 0.00491333 375.284 1 temp/spectra_filtered.mgf19971 1 """(4R)-4-((3R,5S,7S,9S,10S,13R,14S,17R)-3,7-dihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoic acid""" ESI qTof crude Dorrestein Emily Gentry M-H2O+H 375.289 392.293 1 [H][C@@]1([C@@H](O)C[C@H]2[C@]3(C)CC[C@@H](O)C2)[C@@H]3CC[C@@]4(C)[C@H]1CC[C@@H]4[C@@H](CCC(O)=O)C """InChI=1S/C24H40O4/c1-14(4-7-21(27)28)17-5-6-18-22-19(9-11-24(17,18)3)23(2)10-8-16(25)12-15(23)13-20(22)26/h14-20,22,25-26H,4-13H2,1-3H3,(H,27,28)/t14-,15+,16-,17-,18+,19+,20+,22+,23+,24-/m1/s1""" N/A 1 Positive BILELIB19 375.289 UPDATE-SINGLE-ANNOTATED-GOLD Gold C24H40O4 RUDATBOHQWOJDD-UZVSRGJWSA-N RUDATBOHQWOJDD Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005465381 CCMSLIB00003137598 17992 spectra_filtered.mgf GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.709102 2991000.0 0 1.97573 13 0.000701904 355.264 1 temp/spectra_filtered.mgf17992 1 Spectral Match to Cholic acid from NIST14 ESI QQQ Isolated Data from Gabriel Haddad Data deposited by mjmeehan M+H-3H2O 355.263 408.288 1 81254 N/A C[C@H](CCC(=O)O)[C@H]1CC[C@@H]2[C@@]1([C@H](C[C@H]3[C@H]2[C@@H](C[C@H]4[C@@]3(CC[C@H](C4)O)C)O)O)C InChI=1S/C24H40O5/c1-13(4-7-21(28)29)16-5-6-17-22-18(12-20(27)24(16,17)3)23(2)9-8-15(25)10-14(23)11-19(22)26/h13-20,22,25-27H,4-12H2,1-3H3,(H,28,29)/t13-,14+,15-,16-,17+,18+,19-,20+,22+,23+,24-/m1/s1 N/A 3 Positive GNPS-NIST14-MATCHES 355.263 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C24H40O5 BHQCQFFYRZLCQQ-OELDTZBJSA-N BHQCQFFYRZLCQQ Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137598 CCMSLIB00013650679 26535 spectra_filtered.mgf GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.708883 499700.0 0 2.45093 11 0.00109863 448.251 1 temp/spectra_filtered.mgf26535 1 related spectra of 'latanoprost (Delta Mass:14.96)' LC-ESI Orbitrap Crude Pieter Dorrestein Nina Zhao M+H 448.252 0.0 1 N/A N/A N/A N/A N/A 3 Positive PRIVATE-USER 448.252 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze N/A N/A N/A N/A N/A N/A N/A N/A N/A mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013650679 CCMSLIB00004721671 36771 spectra_filtered.mgf GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.708247 48100.0 0 12.3995 6 0.00848389 684.203 1 temp/spectra_filtered.mgf36771 1 ACARBOSE N/A ESI-QFT isolated MoNA MoNA:VF-NPL-QEHF028090 [M+K]+ 684.211 0.0 1 N/A N/A CC1OC(OC2C(CO)OC(OC(C(O)CO)C(O)C(O)C=O)C(O)C2O)C(O)C(O)C1NC1C=C(CO)C(O)C(O)C1O InChI=1S/C25H43NO18/c1-7-13(26-9-2-8(3-27)14(33)18(37)15(9)34)17(36)20(39)24(41-7)44-23-12(6-30)42-25(21(40)19(23)38)43-22(11(32)5-29)16(35)10(31)4-28/h2,4,7,9-27,29-40H,3,5-6H2,1H3 N/A 3 positive MONA 684.211 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C25H43NO18 CEMXHAPUFJOOSV-UHFFFAOYSA-N CEMXHAPUFJOOSV Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates Polyols Amino cyclitols Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00004721671 CCMSLIB00006681701 576 spectra_filtered.mgf GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.706633 35260000.0 0 1.8825 4 0.000305176 162.112 1 temp/spectra_filtered.mgf576 1 CARNITINE ESI qTof isolated MoNA MoNA:MoNA036631 M+H 162.112 0.0 1 N/A N/A C[N+](C)(C)C[C@@H](CC(=O)[O-])O """InChI=1S/C7H15NO3/c1-8(2,3)5-6(9)4-7(10)11/h6,9H,4-5H2,1-3H3/t6-/m1/s1""" N/A 3 positive MONA 162.112 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze N/A PHIQHXFUZVPYII-ZCFIWIBFSA-N PHIQHXFUZVPYII Organic nitrogen compounds Organonitrogen compounds Quaternary ammonium salts N/A N/A N/A mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006681701 CCMSLIB00010135151 5152 spectra_filtered.mgf GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.706619 117200.0 0 1.06227 3 0.0001297 122.096 1 temp/spectra_filtered.mgf5152 1 Phenethylamine ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 122.096 121.089 1 N/A N/A NCCc1ccccc1 """InChI=1S/C8H11N/c9-7-6-8-4-2-1-3-5-8/h1-5H,6-7,9H2""" BHHGXPLMPWCGHP-UHFFFAOYSA-N 3 Positive MCE-DRUG 122.096 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C8H11N BHHGXPLMPWCGHP-UHFFFAOYSA-N BHHGXPLMPWCGHP Benzenoids Benzene and substituted derivatives Phenethylamines Tyrosine alkaloids Phenylethylamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010135151 CCMSLIB00000221106 425 spectra_filtered.mgf GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.706285 8120000.0 0 3.00402 2 0.000396729 132.066 1 temp/spectra_filtered.mgf425 1 ReSpect:PT103620 trans-4-Hydroxy-L-proline|Hyp|Hypro|(2S,4R)-4-Hydroxypyrrolidine-2-carboxylic acid|Oxaceprol|(2S,4R)-4-hydroxypyrrolidine-2-carboxylic acid ESI LC-Q-TOF/MS Isolated Putative ReSpect Match ReSpect [M+H] 132.066 0.0 1 51-35-4 N/A C1C(CNC1C(=O)O)O 1/C5H9NO3/c7-3-1-4(5(8)9)6-2-3/h3-4,6-7H,1-2H2,(H,8,9)/t3-,4+/m1/s1/f/h8H N/A 3 Positive RESPECT 132.066 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C5H9NO3 PMMYEEVYMWASQN-UHFFFAOYSA-N PMMYEEVYMWASQN Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000221106 CCMSLIB00003139371 1233 spectra_filtered.mgf GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.706229 19600000.0 0 2.03372 5 0.000305176 150.058 1 temp/spectra_filtered.mgf1233 1 Spectral Match to L-Methionine from NIST14 ESI qTof Isolated Data from Gabriel Haddad Data deposited by mjmeehan M+H 150.058 149.051 1 63683 N/A CSCC[C@@H](C(=O)O)N InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1 N/A 3 Positive GNPS-NIST14-MATCHES 150.058 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C5H11NO2S FFEARJCKVFRZRR-BYPYZUCNSA-N FFEARJCKVFRZRR Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003139371 CCMSLIB00013647778 19018 spectra_filtered.mgf GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.704604 64500.0 0 0.888093 5 0.000366211 412.357 1 temp/spectra_filtered.mgf19018 1 related spectra of 'ergocalciferol (Delta Mass:15.01)' LC-ESI Orbitrap Crude Pieter Dorrestein Nina Zhao M+H 412.357 0.0 1 N/A N/A N/A N/A N/A 3 Positive PRIVATE-USER 412.357 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze N/A N/A N/A N/A N/A N/A N/A N/A N/A mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013647778 CCMSLIB00013655019 8895 spectra_filtered.mgf GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.704339 374200.0 0 1.56207 5 0.000579834 371.196 1 temp/spectra_filtered.mgf8895 1 """related spectra of 'NCGC00015878-07!methyl 18-hydroxy-1,3,11,12,14,15,16,17,18,19,20,21-dodecahydroyohimban-19-carboxylate (Delta Mass:15.995)'""" LC-ESI Orbitrap Crude Pieter Dorrestein Nina Zhao M+H 371.197 0.0 1 N/A N/A N/A N/A N/A 3 Positive PRIVATE-USER 371.197 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze N/A N/A N/A N/A N/A N/A N/A N/A N/A mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013655019 CCMSLIB00003061262 16183 spectra_filtered.mgf GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.701926 962700.0 0 1.44924 13 0.000610352 421.155 1 temp/spectra_filtered.mgf16183 1 Losartan carboxaldehyde LC-ESI Orbitrap Other Dorrestein alan_jarmusch M+H 421.154 421.154 1 114798-36-6 CCCCC1=NC(=C(N1CC2=CC=C(C=C2)C3=CC=CC=C3C4=NNN=N4)C=O)Cl InChI=1S/C22H21ClN6O/c1-2-3-8-20-24-21(23)19(14-30)29(20)13-15-9-11-16(12-10-15)17-6-4-5-7-18(17)22-25-27-28-26-22/h4-7,9-12,14H,2-3,8,13H2,1H3,(H,25,26,27,28) 3 Positive GNPS-LIBRARY 421.154 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C22H21ClN6O FQZSMTSTFMNWQF-UHFFFAOYSA-N FQZSMTSTFMNWQF Benzenoids Benzene and substituted derivatives Biphenyls and derivatives Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003061262 CCMSLIB00006684930 11068 spectra_filtered.mgf GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.700749 739600.0 0 12.6854 7 0.0039978 315.145 1 temp/spectra_filtered.mgf11068 1 RANITIDINE ESI qTof isolated MoNA MoNA:MoNA033345 M+H 315.149 0.0 1 N/A N/A CN/C(=C\N(=O)=O)/NCCSCC1=CC=C(CN(C)C)O1 """InChI=1S/C13H22N4O3S/c1-14-13(9-17(18)19)15-6-7-21-10-12-5-4-11(20-12)8-16(2)3/h4-5,9,14-15H,6-8,10H2,1-3H3/b13-9+""" N/A 3 positive MONA 315.149 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C13H22N4O3S VMXUWOKSQNHOCA-UKTHLTGXSA-N VMXUWOKSQNHOCA Organic nitrogen compounds Organonitrogen compounds Amines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006684930 CCMSLIB00010138325 20095 spectra_filtered.mgf GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.700434 13760000.0 0 1.22635 14 0.000457764 373.273 1 temp/spectra_filtered.mgf20095 1 cholic acid ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 373.274 408.288 1 N/A N/A C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C """InChI=1S/C24H40O5/c1-13(4-7-21(28)29)16-5-6-17-22-18(12-20(27)24(16,17)3)23(2)9-8-15(25)10-14(23)11-19(22)26/h13-20,22,25-27H,4-12H2,1-3H3,(H,28,29)/t13-,14+,15-,16-,17+,18+,19-,20+,22+,23+,24-/m1/s1""" BHQCQFFYRZLCQQ-OELDTZBJSA-N 3 Positive MCE-DRUG 373.274 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C24H40O5 BHQCQFFYRZLCQQ-OELDTZBJSA-N BHQCQFFYRZLCQQ Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010138325